Harold Wickes Hatch (a.k.a. Wick) =========================================== **Chemical Engineer**, National Institute of Standards and Technology - Material Measurement Laboratory - Chemical Sciences Division - Chemical Informatics Group - 100 Bureau Dr., Gaithersburg, MD 20899-8320 **Contact** - Email: harold.hatch@nist.gov - Office Phone: (301) 975-5421 - Website: https://www.nist.gov/people/harold-wickes-hatch - Personal Website: https://hhatch.com `Click here for PDF version`_ ================================== .. _Click here for PDF version: https://www.hhatch.com/hwh_cv.pdf Education ============ **Doctor of Philosophy**, Princeton University, Princeton, NJ - Chemical and Biological Engineering, 2014 - GPA: 3.95/4 **Bachelor of Science in Engineering**, Tulane University, New Orleans, LA - Chemical and Biomolecular Engineering, 2008 - Double major Physics, minor Mathematics, summa cum laude - GPA: 3.935/4 Fellowships and Scholarships ============================== - National Research Council Postdoctoral Fellowship, 2013 - National Science Foundation Graduate Research Fellowship, 2010 - Princeton University Gordon Y. S. Wu Fellowship, 2008 - Barry M. Goldwater Scholarship, 2007 - Tulane University Founders Scholarship, 2003 Employment ======================== **Chemical Engineer**, NIST, Gaithersburg, MD - Chemical Informatics Research Group, Chemical Sciences Division, MML - Simulating complex fluids using flat-histogram sampling methods and novel conformational sampling techniques - Modeling monoclonal antibodies for applications in biomanufacturing - Predicting thermodynamic properties of colloidal systems and self-assembling fluids for the design of new materials - Writing molecular simulation programs and analysis code **Research Assistant**, Princeton University, Princeton, NJ - Chemical and Biological Engineering with Pablo G. Debenedetti, 2008-2013 - Proteins under tension - Mechanical stresses on proteins in glassy matrices - Chiral symmetry breaking in a microscopic model **Undergraduate Researcher**, Tulane University, New Orleans, LA - Chemical and Biomolecular Engineering with Henry S. Ashbaugh, 2006-2008 - Hydrophobic hydration of various water models - Stability of model natively unfolded proteins **Undergraduate Researcher**, Cornell University, Ithaca, NY - Cornell Center for Materials Research REU with Paulette Q. Clancy, 2007 - Modeling methane hydrate stability **Tutor**, Tulane University, New Orleans, LA - Educational Resources Center, 2006-2008 - General Physics I and II, General and Organic Chemistry I and II, Calculus, Differential Equations and Linear Algebra Publications ==================== - https://www.nist.gov/publications/search_by_author/1165881 - https://scholar.google.com/citations?user=PUX35HgAAAAJ&hl=eni - https://orcid.org/0000-0003-2926-9145 #. **"Best Practices for Developing Monte Carlo Methodologies in Molecular Simulations [Article v1.0]"**, H. W. Hatch, D. S. Corti, D. A. Kofke, V. K. Shen, Living J. Comp. Mol. Sci., 6, 3289, 2025. - https://doi.org/10.33011/livecoms.6.1.3289 #. **"Colloidal Monolayers with Short-Range Attractions and Dipolar Repulsions"**, C. G. Yeh, H. W. Hatch, A. N. Sreenivasan, B. Bharti, V. K. Shen, Z. M. Sherman, T. M. Truskett, J. Phys. Chem. B, 129, 6428-6438, 2025. - https://doi.org/10.1021/acs.jpcb.5c02389 #. **"Phase Equilibria of CO2 and n-Alkanes in Bulk and Confined Space Using Parallelized Wang-Landau Transition-Matrix Monte Carlo Simulations"**, J. Xu, H. W. Hatch, V. K. Shen, Z. Jin, Energy & Fuels, 39, 7305-7313, 2025 - https://doi.org/10.1021/acs.energyfuels.5c00420 #. **"Development of SAFT-Based Coarse-Grained Models of Carbon Dioxide and Nitrogen"**, A. Chremos, W. P. Krekelberg, H. W. Hatch, D. W. Siderius, N. A. Mahynski, V. K. Shen, J. Phys. Chem. B, 129, 3443-3453, 2025. - https://doi.org/10.1021/acs.jpcb.5c00536 #. **"Extracting Orientation and Distance-Dependent Interaction Potentials between Proteins in Solutions Using Small-Angle X-ray/Neutron Scattering"**, Y. Liu, H. W. Hatch, G. Yuan, V. K. Shen, A. V. Grishaev, J. Panchal and M. Blanco, J. Phys. Chem. Lett., 15, 50, 12401-12407, 2024. - https://doi.org/10.1021/acs.jpclett.4c02629 #. **"Elucidating thermodynamically driven structure-property relations for zeolite adsorption using neural networks"**, C. Rzepa, D. Dabagian, D. W. Siderius, H. W. Hatch, V. K. Shen, J. Mittal and S. Rangarajan, JACS Au, 4, 12, 4673-4690, 2024. - https://doi.org/10.1021/jacsau.4c00429 #. **"Anisotropic coarse-grain Monte Carlo simulations of lysozyme, lactoferrin, and NISTmAb by precomputing atomistic models"**, H. W. Hatch, C. Bergonzo, M. A. Blanco, G. Yuan, S. Grudinin, M. Lund, J. E. Curtis, A. Grishaev, Y. Liu and V. K. Shen, J. Chem. Phys., 161, 9, 094113, 2024. - https://doi.org/10.1063/5.0224809 - https://hhatch.com/papers/JCPv161n94113y2024.pdf #. **"Monte Carlo molecular simulations with FEASST version 0.25.1"** H. W. Hatch, D. W. Siderius and V. K. Shen, J. Chem. Phys., 161, 9, 092501, 2024. - https://doi.org/10.1063/5.0224283 - https://hhatch.com/papers/JCPv161n92501y2024.pdf #. **"Flow Activation Energy of High-Concentration Monoclonal Antibody Solutions and Protein–Protein Interactions Influenced by NaCl and Sucrose"** G. Yuan, P F. Salipante, S. D. Hudson, R. E. Gillilan, Q. Huang, H. W. Hatch, V. K. Shen, A. V. Grishaev, S. Pabit, R. Upadhya, S. Adhikari, J. Panchal, M. A. Blanco and Y. Liu, Mol. Pharmaceutics, 21, 9, 4553, 2024. - https://doi.org/10.1021/acs.molpharmaceut.4c00460 #. **"Theory and Monte Carlo simulation of the ideal gas with shell particles in the canonical, isothermal-isobaric, grand canonical and Gibbs ensembles"** H. W. Hatch, V. K. Shen, and D. S. Corti, J. Chem. Phys., 161, 8, 084106, 2024. - https://doi.org/10.1063/5.0224305 - https://hhatch.com/papers/JCPv161n084106y2024.pdf #. **"Flat-Histogram Monte Carlo Simulation of Water Adsorption in Metal–Organic Frameworks"** D. W. Siderius, H. W. Hatch, V. K Shen, J. Phys. Chem. B, 128, 19, 4830-4845, 2024. - https://doi.org/10.1021/acs.jpcb.4c00753 - https://tsapps.nist.gov/publication/get_pdf.cfm?pub_id=957246 #. **"Role of Domain-Domain Interactions on the Self-association and Physical Stability of Monoclonal Antibodies: Effect of pH and Salt"** A. Y. Xu, M. A. Blanco, M. M. Castellanos, C. W. Meuse, K. Mattison, I. Karageorgos, H. W. Hatch, V. K. Shen, J. E. Curtis, J. Phys. Chem. B, 127, 39, 8344-8357, 2023. - https://doi.org/10.1021/acs.jpcb.3c03928 #. **"pH response of sequence-controlled polyampholyte brushes"** X. Yuan, H. W. Hatch, J. C. Conrad, A. B. Marciel, J. C. Palmer, Soft Matter, 19, 4333-4344, 2023. - https://doi.org/10.1039/D3SM00447C - https://tsapps.nist.gov/publication/get_pdf.cfm?pub_id=936679 #. **"Efficiency Comparison of Single- and Multiple-Macrostate Grand Canonical Ensemble Transition-Matrix Monte Carlo Simulations"** H. W. Hatch, D. W. Siderius, J. R. Errington and V. K. Shen, J. Phys. Chem. B, 127, 3041-3051, 2023. - https://doi.org/10.1021/acs.jpcb.3c00613 - https://hhatch.com/papers/JCPv127y2023.pdf #. **"Temperature Extrapolation of Henry’s Law Constants and the Isosteric Heat of Adsorption"** D. W. Siderius, H. W. Hatch, V. K. Shen, J. Phys. Chem. B, 126, 7999-8009, 2022. - https://doi.org/10.1021/acs.jpcb.2c04583 - https://tsapps.nist.gov/publication/get_pdf.cfm?pub_id=935037 #. **"Comments on "Monte Carlo Simulations for Water Adsorption in Porous Materials: Best Practices and New Insights""** D. W. Siderius, H. W. Hatch, J. R. Errington and V. K. Shen, AIChE J., 2022. - https://doi.org/10.1002/aic.17686 #. **"Extrapolation and interpolation strategies for efficiently estimating structural observables as a function of temperature and density"** J. I. Monroe, H. W. Hatch, N. A. Mahynski, M. S. Shell and V. K. Shen, J. Chem. Phys., 153, 144101, 2020. - https://doi.org/10.1063/5.0014282 - https://tsapps.nist.gov/publication/get_pdf.cfm?pub_id=930298 #. **"Parallel Prefetching for Canonical Ensemble Monte Carlo Simulations"** H. W. Hatch, J. Phys. Chem. B, 124, 7191, 2020. - https://doi.org/10.1021/acs.jpca.0c05242 - https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7808336/ #. **"Computational Investigation of Correlations in Adsorbate Entropy for Pure-Silica Zeolite Adsorbents"** C. Rzepa, D. W. Siderius, H. W. Hatch, V. K. Shen, S. Rangarajan and J. Mittal, J. Phys. Chem. C, 124, 163350-16361, 2020. - https://doi.org/10.1021/acs.jpcc.0c02671 - https://tsapps.nist.gov/publication/get_pdf.cfm?pub_id=930106 #. **"Flat-histogram extrapolation as a useful tool in the age of big data"** N. A. Mahynski, H. W. Hatch, M. Witman, D. A. Sheen, J. R. Errington and V. K. Shen, Mol. Sim., 47, 2020. - https://doi.org/10.1080/08927022.2020.1747617 - https://tsapps.nist.gov/publication/get_pdf.cfm?pub_id=929154 #. **"Dynamic arrest of adhesive hard rod dispersions"** R. P. Murphy, H. W. Hatch, N. A. Mahynski, V. K. Shen, N. J. Wagner, Soft Matter, 16, 1279, 2020. - https://doi.org/10.1039/C9SM01877H - https://tsapps.nist.gov/publication/get_pdf.cfm?pub_id=925778 #. **"Tabular potentials for Monte Carlo simulation of supertoroids with short range interactions"** H. W. Hatch and G. W. McCann, J. Res. NIST, 124, 124032, 2019. - https://doi.org/10.6028/jres.124.032 #. **"Improving the efficiency of Monte Carlo simulations of ions using expanded grand canonical ensembles"** H. W. Hatch, S. W. Hall, J. R. Errington and V. K. Shen, J. Chem. Phys., 161, 144109, 2019. - https://doi.org/10.1063/1.5123683 - https://tsapps.nist.gov/publication/get_pdf.cfm?pub_id=928337 #. **"Designing molecular building blocks for the self-assembly of complex porous networks"** T.A. Maula, H. W. Hatch, V. K. Shen, S. Rangarajan, and J. Mittal, Mol. Sys. Des. Eng., 4, 644, 2019. - https://doi.org/10.1039/C9ME00006B - https://tsapps.nist.gov/publication/get_pdf.cfm?pub_id=927382 #. **"Evaluating the Effects of Hinge Flexibility on the Solution Structure of Antibodies at Concentrated Conditions"** M. A. Blanco, H. W. Hatch, J. E. Curtis, V. K. Shen, J. Pharm. Sci, 108, 1663-1674, 2019. - https://doi.org/10.1016/j.xphs.2018.12.013 - https://tsapps.nist.gov/publication/get_pdf.cfm?pub_id=926491 #. **"Monte Carlo simulation of cylinders with short-range attractions"** H. W. Hatch, N. A. Mahynski, R. P. Murphy, M. A. Blanco, and V. K. Shen, AIP Advances, 8, 095210, 2018. - https://doi.org/10.1063/1.5040252 #. **"A methodology to calculate small-angle scattering profiles of macromolecular solutions from molecular simulations in the grand-canonical ensemble"** M. A. Blanco, H. W. Hatch, J. E. Curtis, and V. K. Shen, J. Chem. Phys., 149, 084203, 2018. - https://doi.org/10.1063/1.5029274 #. **"Assembly of three-dimensional binary superlattices from multi-flavored particles"** E. Pretti, H. Zerze, M. Song, Y. Ding, N. A. Mahynski, H. W. Hatch, V. K. Shen, and J. Mittal, Soft Matter, 14, 6303, 2018. - https://doi.org/10.1039/C8SM00989A - https://tsapps.nist.gov/publication/get_pdf.cfm?pub_id=925282 #. **"Predicting structural properties of fluids by thermodynamic extrapolation"** N. A. Mahynski, S. Jiao, H. W. Hatch, M. A. Blanco, and V. K. Shen, J. Chem. Phys., 148, 194105, 2018. - https://doi.org/10.1063/1.5026493 #. **"FEASST: Free Energy and Advanced Sampling Simulation Toolkit"** H. W. Hatch, N. A. Mahynski, V. K. Shen, J. Res. Natl. Inst. Stan., 123, 123004, 2018. - https://doi.org/10.6028/jres.123.004 #. **"Communication: Predicting virial coefficients and alchemical transformations by extrapolating Mayer-sampling Monte Carlo simulations"** H. W. Hatch, S. Jiao, N. A. Mahynski, M. A. Blanco, V. K. Shen, J. Chem. Phys., 147, 231102, 2017. - https://doi.org/10.1063/1.5016165 #. **"NIST Standard Reference Simulation Website"** V. K. Shen, D.W. Siderius, W. P. Krekelberg, and H. W. Hatch, Eds., NIST Standard Reference Database Number 173, National Institute of Standards and Technology, Gaithersburg MD, 20899 - https://doi.org/10.18434/T4M88Q #. **"Assembly of multi-flavored two-dimensional colloidal crystals"** N. A. Mahynski, H. Zerze, H. W. Hatch, V. K. Shen and J. Mittal, Soft Matter, 13, 5397-5408, 2017. - https://doi.org/10.1039/C7SM01005B - https://tsapps.nist.gov/publication/get_pdf.cfm?pub_id=922982 #. **"Molecular dynamics simulation of trimer self-assembly under shear"** R.D. Mountain, H. W. Hatch and V. K. Shen, Fluid Phase Equilibria, 440, 87-94, 2017. - https://dx.doi.org/10.1016/j.fluid.2017.02.017 - https://hhatch.com/papers/FPEv440p87y2017.pdf #. **"Depletion-driven crystallization of cubic colloids sedimented on a surface"** H. W. Hatch, W. P. Krekelberg, S. D. Hudson and V. K. Shen, J. Chem. Phys., 144, 194902, 2016. - https://dx.doi.org/10.1063/1.4949758 - https://hhatch.com/papers/JCPv144n194902y2016.pdf #. **"Self-assembly of trimer colloids: effect of shape and interaction range"** H. W. Hatch, S. Y. Yang, J. Mittal and V. K. Shen, Soft Matter, 12, 4170-4179, 2016. - https://dx.doi.org/10.1039/C6SM00473C - https://tsapps.nist.gov/publication/get_pdf.cfm?pub_id=919870 - https://hhatch.com/papers/C6SM00473C.pdf #. **"Computational study of trimer self-assembly and fluid phase behavior"** H. W. Hatch, J. Mittal and V. K. Shen, J. Chem. Phys., 142, 164901, 2015. - https://dx.doi.org/10.1063/1.4918557 - https://hhatch.com/papers/JCPv142n164901y2015.pdf #. **"Computational Study of the Stability of the Miniprotein Trp-Cage, the GB1 β-Hairpin, and the AK16 Peptide, under Negative Pressure"** H. W. Hatch, F. H. Stillinger and P. G. Debenedetti, J. Phys. Chem. B, 118, 7761-7769, 2014. - https://dx.doi.org/10.1021/jp410651u #. **"Molecular modeling of mechanical stresses on proteins in glassy matrices: Formalism"** H. W. Hatch and P. G. Debenedetti, J. Chem. Phys., 137, 035103, 2012. - https://dx.doi.org/10.1063/1.4734007 - https://hhatch.com/papers/JCPv137n035103.pdf #. **"Chiral symmetry breaking in a microscopic model with asymmetric autocatalysis and inhibition"** H. W. Hatch, F.H. Stillinger and P. G. Debenedetti, J. Chem. Phys., 133, 224502, 2010. - https://dx.doi.org/10.1063/1.3511715 - https://hhatch.com/papers/JCPv133n224502.pdf #. **"Assessing the thermodynamic signatures of hydrophobic hydration for several common water models"** H. S. Ashbaugh, N. J. Collett, H. W. Hatch, J. A. Staton, J. Chem. Phys., 132, 124504, 2010. - https://dx.doi.org/10.1063/1.3366718 - https://hhatch.com/papers/JCPv132n124504.pdf #. **"Natively unfolded protein stability as a coil-to-globule transition in charge/hydropathy space"** H. S. Ashbaugh and H. W. Hatch, J. Amer. Chem. Soc., 130, 9536, 2008. - https://dx.doi.org/10.1021/ja802124e Invited Presentations ====================== All presentations listed here were presented by H. W. Hatch. #. **"Enhanced sampling Monte Carlo techniques for simulation of concentrated antibody formulations and adsorption in porous materials"** H. W. Hatch, American Chemical Society Fall Meeting, Washington DC, August 2025. - https://acs.digitellinc.com/live/35/session/568449 #. **"Multiscale Modeling of Monoclonal Antibodies in High Concentration Formulations,"** H. W. Hatch, C. Bergonzo, G. Yuan, M. Lund, S. Grudinin, A. V. Grishaev, Y. Liu and V. K. Shen, Tulane University Department of Chemical and Biomolecular Engineering Seminar, July 2025. #. **"Multiscale Modeling of Monoclonal Antibodies in High Concentration Formulations,"** H. W. Hatch, C. Bergonzo, G. Yuan, M. Lund, S. Grudinin, A. V. Grishaev, Y. Liu and V. K. Shen, American Chemical Society Spring Meeting, San Diego, CA, March 2025. #. **"Multiscale Modeling of Monoclonal Antibodies in High Concentration Formulations,"** H. W. Hatch, C. Bergonzo, G. Yuan, M. Lund, S. Grudinin, A. V. Grishaev, Y. Liu and V. K. Shen, Stevens Institute of Technology Department of Chemical Engineering and Materials Science Seminar Series, October 2024 - https://www.stevens.edu/school-engineering-science/departments/chemical-engineering-materials-science/seminars #. **"Multiscale Modeling of Monoclonal Antibodies in High Concentration Formulations,"** H. W. Hatch, C. Bergonzo, V. Burns Casamayor, G. Yuan, A. V. Grishaev, Y. Liu and V. K. Shen, STMS seminar, 2024 - https://sites.google.com/view/stms2021/schedule #. **"Multiscale Modeling of Monoclonal Antibodies in High Concentration Formulations,"** H. W. Hatch, C. Bergonzo, V. Burns Casamayor, G. Yuan, A. V. Grishaev, Y. Liu and V. K. Shen, WEBINAR: Antibodies in Solution: a LINXS - NIST Webinar Series, 2023. - https://www.linxs.se/events/webinar-antibodies-in-solution-a-linxscgsimulations #. **"Multiscale Modeling of Monoclonal Antibodies in High Concentration Formulations,"** H. W. Hatch, C. Bergonzo, V. Burns Casamayor, G. Yuan, A. V. Grishaev, Y. Liu and V. K. Shen, Department of Chemical Engineering Seminar, University of Arkansas, Fayetteville AR, 2023. - https://chemical-engineering.uark.edu/academics/graduate-program/seminar.php #. **"Multiscale Modeling of Monoclonal Antibodies in High Concentration Formulations,"** H. W. Hatch, C. Bergonzo, V. Burns Casamayor, G. Yuan, A. V. Grishaev, Y. Liu and V. K. Shen, Liquids, Glasses and Other Adventures in Thermodynamics and Statistical Mechanics, Princeton University, Princeton NJ, 2023. - https://pgd70.princeton.edu/ #. **"Simulations of concentrated solutions of monoclonal antibodies and sticky cylindrical particles using open-source software,"** H. W. Hatch, R. Murphy, M. A. Blanco, N. A. Mahynski, J. E. Curtis, V. K. Shen, CECAM simSAS, ILL, Grenoble, France, 2019 - https://workshops.ill.fr/event/143/page/141-programme-titles-abstracts #. **"Improving reproducibility of molecular simulations with reference data and open source software."** H. W. Hatch, D. W. Siderius, V. K. Shen, American Chemical Society Annual Meeting, Orlando, Florida, 2019 - https://molssi.org/2019/03/18/molssi-sustainable-software-symposium-at-spring-2019-acs-meeting/ #. **"Theoretical and Computational Studies of the Mechanical Stability of Proteins, and Colloidal Self-Assembly."** H. W. Hatch, ExxonMobil Research & Engineering Company, Annandale, New Jersey, 2015. #. **"Molecular Modeling of the Mechanical Stability of Proteins, and of the Origin of Biological Homochirality."** H. W. Hatch, F. H. Stillinger, P. G. Debenedetti, National Institutes of Health, NIDDK, Laboratory of Chemical Physics, Bethesda, Maryland, 2013. #. **"Molecular Modeling of the Mechanical Stability of Proteins, and of the Origin of Biological Homochirality."** H. W. Hatch, F. H. Stillinger, P. G. Debenedetti, National Institute of Standards and Technology, Chemical Sciences Division, Gaithersburg, Maryland, 2013. #. **"Molecular Modeling of the Mechanical Stability of Proteins, and of the Origin of Biological Homochirality."** H. W. Hatch, F. H. Stillinger, P. G. Debenedetti, University of California, Santa Barbara, Department of Chemical Engineering, Santa Barbara, California, 2013. Oral Presentations ================== All presentations listed here were presented by H. W. Hatch. #. **"Molecular Simulation Applications in Pharmaceuticals and Carbon Capture,"** H. W. Hatch, Daniel W. Siderius, Vincent K. Shen, Tour for UMD Chemistry Olympiad Study Camp, NIST, Gaithersburg, MD, 2024. #. **"Multiscale Modeling of Monoclonal Antibodies in High Concentration Formulations,"** H. W. Hatch, C. Bergonzo, V. Burns Casamayor, G. Yuan, A. V. Grishaev, Y. Liu and V. K. Shen, 23rd MASM: The Mid-Atlantic Soft Matter Workshop, Georgetown University, Washington, D.C., 2024. #. **"Multiscale Modeling of Monoclonal Antibodies in High Concentration Formulations,"** H. W. Hatch, C. Bergonzo, V. Burns Casamayor, G. Yuan, A. V. Grishaev, Y. Liu and V. K. Shen, American Institute of Chemical Engineers Annual Meeting, Orlando, Florida, 2023. #. **"Parallelization of Grand Canonical Ensemble Monte Carlo Using Prefetching and Windowing of Flat Histogram Simulations"** H. W. Hatch and V. K. Shen, American Institute of Chemical Engineers Annual Meeting, Pheonix, Arizona, 2022. #. **"Parallelization of Monte Carlo Simulations using Prefetching"** H. W. Hatch, V. K. Shen, 21st Symposium on Thermophysical Properties, Boulder, Colorado, 2021 #. **"Improving the efficiency of Monte Carlo simulations of ions using expanded grand canonical ensembles"** H. W. Hatch, S. W. Hall, J. R. Errington and V. K. Shen, American Institute of Chemical Engineers Annual Meeting, Orlando, Florida, 2019 #. **"Monte Carlo Simulation of Cylinders with Short-Range Attractions"** H. W. Hatch, N. A. Mahynski, R. Murphy, M. A. Blanco and V. K. Shen, American Institute of Chemical Engineers Annual Meeting, Orlando, Florida, 2019 #. **"Predicting virial coefficients and alchemical transformations by extrapolating Mayer-sampling Monte Carlo simulations"** H. W. Hatch, S. Jiao, N. A. Mahynski, M. A. Blanco, V. K. Shen, American Institute of Chemical Engineers Annual Meeting, Pittsburg, Pennsylvania, 2018 #. **"FEASST: Free Energy and Advanced Sampling Simulation Toolkit"** H. W. Hatch, N. A. Mahynski, V. K. Shen, Twentieth Symposium on Thermophysical Properties, Boulder, Colorado, 2018 #. **"Predicting virial coefficients and alchemical transformations by extrapolating Mayer-sampling Monte Carlo simulations"** H. W. Hatch, S. Jiao, N. A. Mahynski, M. A. Blanco, V. K. Shen, Twentieth Symposium on Thermophysical Properties, Boulder, Colorado, 2018 #. **"Computer simulation of cylinders with short-ranged attractive interactions"** H. W. Hatch, R. P. Murphy, N. A. Mahynski, V. K. Shen and N. J. Wagner, 91st ACS Colloid and Surface Science Symposium, The City College of New York, New York, 2017 #. **"Computational Studies of the Depletion-Driven Self-Assembly of Patchy Trimer Colloids and Cubic Colloids"** H. W. Hatch, W. P. Krekelberg, J. Mittal, S. D. Hudson and V. K. Shen, 90th ACS Colloid and Surface Science Symposium, Harvard University, Cambridge, Massachusetts, 2016 #. **"Computational Study of Coarse-Grained Models for Monoclonal Antibodies"** H. W. Hatch, Y. Ding, J. Mittal and V. K. Shen, American Institute of Chemical Engineers Annual Meeting, Hilton Atlanta, Atlanta, Georgia, 2014 #. **"Thermodynamics and simulation of the negative pressure folding and unfolding of trp-cage and GB1 beta-hairpin miniproteins"** H. W. Hatch, F. H. Stillinger and P. G. Debenedetti, American Institute of Chemical Engineers Annual Meeting, Hilton San Francisco Union Square, San Francisco, California, 2013 #. **"Molecular Modeling of Mechanical Stresses on Proteins in Glassy Carbohydrate-Water Matrices"** H. W. Hatch, and P. G. Debenedetti, Chemical and Biological Engineering Graduate Student Symposium, Princeton University, Princeton, New Jersey, 2011 #. **"Molecular Modeling of Mechanical Stresses on Proteins in Glassy Carbohydrate-Water Matrices"** H. W. Hatch, and P. G. Debenedetti, American Institute of Chemical Engineers Annual Meeting, Minneapolis Convention Center, Minneapolis, Minnesota, 2011 #. **"Microscopic Models of Chiral Amplification and Symmetry Breaking"** H. W. Hatch, T. G. Lombardo, F. H. Stillinger and P. G. Debenedetti, American Institute of Chemical Engineers Annual Meeting, Salt Palace Convention Center, Salt Lake City, Utah, 2010 #. **"Computational studies of Mechanical Stresses on Proteins in the Glassy State"** H. W. Hatch, and P. G. Debenedetti, American Institute of Chemical Engineers Annual Meeting, Salt Palace Convention Center, Salt Lake City, Utah, 2010 #. **"Stability of Natively Unfolded Proteins"** H. W. Hatch and H. S. Ashbaugh, AIChE Southern Regional Conference, Auburn University, Auburn, Alabama 2008 #. **"Simulation of Type I Methane Hydration using the Fluctuating Charge Model"** H. W. Hatch and P. Q. Clancy, Cornell Center for Materials Research Colloquium Paper, Cornell University, Ithaca, New York 2007 Poster Presentations ===================== All presentations listed here were presented by H. W. Hatch. #. **"Uncertainty Quantification in Transition-Matrix Monte Carlo Simulations"** H. W. Hatch, D. W. Siderius, A. Brady-Mine and V. K. Shen, American Institute of Chemical Engineers Annual Meeting, Virtual, 2021 #. **"Parallel Prefetching for Canonical Ensemble Monte Carlo Simulation"** H. W. Hatch, American Institute of Chemical Engineers Annual Meeting, Virtual, 2020 #. **"Monte Carlo simulations of monoclonal antibodies, rods, cubes and patchy particles"** H. W. Hatch, Gordon Research Conference: Colloidal, Macromolecular & Polyelectrolyte Solutions, Four Points Sheraton, Ventura, California, 2020 #. **"FEASST: Free Energy and Advanced Sampling Simulation Toolkit"** H. W. Hatch, N. A. Mahynski, V. K. Shen, American Institute of Chemical Engineers Annual Meeting, Pittsburg, Pennsylvania, 2018 #. **"Predicting virial coefficients and alchemical transformations by extrapolating Mayer-sampling Monte Carlo simulations"** H. W. Hatch, S. Jiao, N. A. Mahynski, M. A. Blanco, V. K. Shen, Foundations of Molecular Modeling and Simulation, Delavan, Wisconsin, 2018 #. **"Predicting virial coefficients and alchemical transformations by extrapolating Mayer-sampling Monte Carlo simulations"** H. W. Hatch, S. Jiao, N. A. Mahynski, M. A. Blanco, V. K. Shen, Gordon Research Conference: Colloidal, Macromolecular & Polyelectrolyte Solutions, Four Points Sheraton, Ventura, California, 2018 #. **"Computer simulation of cylinders with short-ranged attractive interactions"** H. W. Hatch, R. P. Murphy, N. A. Mahynski, V. K. Shen and N. J. Wagner, Gordon Research Conference: Liquids, Chemistry and Physics of, Holderness, New Hampshire, 2017 #. **"Computational Studies of the Depletion-Driven Self-Assembly of Patchy Trimer Colloids and Cubic Colloids"** H. W. Hatch, W. P. Krekelberg, J. Mittal, S. D. Hudson and V. K. Shen, CCP-SAS Project Workshop, NIST Center for Neutron Research, Gaithersburg, Maryland, 2016 #. **"Computational Studies of the Depletion-Driven Self-Assembly of Patchy Trimer Colloids and Cubic Colloids"** H. W. Hatch, W. P. Krekelberg, J. Mittal, S. D. Hudson and V. K. Shen, Gordon Research Conference: Colloidal, Macromolecular & Polyelectrolyte Solutions, Four Points Sheraton, Ventura, California, 2016 #. **"Computational Study of Coarse- Grained Models for Monoclonal Antibodies"** H. W. Hatch, Y. Ding, J. Mittal and V. K. Shen, Gordon Research Conference: Water and Aqueous Solutions, Holderness School, Holderness, New Hampshire, 2014 #. **"Negative Pressure Folding and Unfolding Simulations of Trp-cage and GB1 Beta-hairpin Miniproteins"** H. W. Hatch, and P. G. Debenedetti, Gordon Research Conference: Chemistry and Physics of Liquids, Holderness School, Holderness, New Hampshire, 2013 #. **"Molecular Modeling of Mechanical Stresses on Proteins in Glassy Matrices"** H. W. Hatch, and P. G. Debenedetti, Gordon Research Conference: Water and Aqueous Solutions, Holderness School, Holderness, New Hampshire, 2012 #. **"Molecular Modeling of Mechanical Stresses on Proteins in Glassy Matrices"** H. W. Hatch, and P. G. Debenedetti, Gordon-Kenan Research Seminar: Water and Aqueous Solutions, Holderness School, Holderness, New Hampshire, 2012 #. **"Microscopic Models of Chiral Amplification and Symmetry Breaking"** H. W. Hatch, T. G. Lombardo, F. H. Stillinger and P. G. Debenedetti, Gordon Research Conference: Water and Aqueous Solutions, Holderness School, Holderness, New Hampshire, 2010 #. **"Water-like Dynamic Anomalies in a Repulsive Spherical Model"** H. W. Hatch, Princeton Research Symposium, Princeton University, Princeton, New Jersey 2008 Software ========================= #. **FEASST**: Free Energy and Advanced Sampling Simulation Toolkit - Open source C++11 software to conduct molecular and particle-based simulations with flat-histogram Monte Carlo and molecular dynamics methods. - Python interface. - https://pages.nist.gov/feasst/ - https://github.com/usnistgov/feasst - https://doi.org/10.6028/jres.123.004 - https://doi.org/10.18434/M3S095 - As of 2022, over 77 thousand lines of C++ source code with 24 GitHub stars. #. **mayer-extrapolation** - Use extrapolation of Mayer-sampling Monte Carlo to obtain virial coefficients - https://github.com/usnistgov/mayer-extrapolation - https://doi.org/10.1063/1.5016165 Computer Skills ====================== **Programming Languages**: C++, python, FORTRAN, bash, LaTeX **Software Engineering** - Revision control: Git - Unit testing: Google, Python - Documentation: Sphinx, Doxygen, MD, RST - Debug: Valgrind, GDB - CMake, Make, Coverage, Linters **High Performance Computer Cluster Building and Administration** - Built and installed CPU and GPU rack-mounted nodes at NIST - Ubuntu, Rocky, PUIAS Linux, Rocks, Windows Server - Built and administrated PGD Group HPC Cluster (3.5+ million CPU hours utilized) **Website Administration** - FEASST, NIST SRSW, PGD, PGD Group and hhatch.com **Other Software** - Jupyter, Pandas, MATLAB, Mathematica, Gnuplot, Microsoft Office, Zotero Available Opportunities ========================= - For current graduate students, contact me about applying for the `NIST NRC RAP Fellowship Opporunity 1 `_ or `2 `_ - For current undergraduate students, contact me about applying for NIST SURF: https://www.nist.gov/surf - Guest researcher and postdocs: please email me for more opportunities. Mentorship ================ #. **Samiha Sharlin**, UMBC / NIST Guest Researcher, 2024 - Monte Carlo simulations of adsorption. #. **Violetta Burns**, IBBR postdoc, 2023 - Molecular dynamics simulations of all-atom and coarse-grained monoclonal antibodies in solution. - https://scholar.google.com/citations?user=3pNUxEYAAAAJ&hl=en&oi=ao - https://orcid.org/0000-0003-3732-0641 #. **Alexandria Brady-Mine**, Summer Undergraduate Research Fellow, 2021 - Studied uncertainty quantification in Transition-Matrix Monte Carlo simulations. - Subsequently 2022 Barry Goldwater Scholar, 2022 Rhodes finalist and 2023 NSF GRFP fellow. - Currently working with Dr. Elazer Edelman at the Harvard-MIT Biomedical Engineering Center in pursuit of Masters and Ph.D. #. **Steven Hall**, Summer Undergraduate Research Fellow, 2018 - Subsequently chemical engineering graduate student at Clemson University and the University of Minnesota under the mentorship of Professor Sapna Sarupria. - https://doi.org/10.1063/1.5123683 #. **Kamryn Kant**, Summer Undergraduate Research Fellow, 2018 - Subsequently chemical engineering graduate student at Clemson University under the mentorship of Professor Sapna Sarupria. #. **Sally Jiao**, Summer Undergraduate Research Fellow, 2017 and 2018 - Studied thermodynamic extrapolation of structural properties and virial coefficients. - https://doi.org/10.1063/1.5026493 - https://doi.org/10.1063/1.5016165 - Subsequently received the 2018 NSF Graduate Research Fellowship. - Subsequently chemical engineering graduate student at the University of California, Santa Barbara under the mentorship of Professor M. Scott Shell. - Currently an engineer at Eli Lilly. #. **Gordon W. McCann**, Summer Undergraduate Research Fellow, 2016 - Studied supertoroid-shaped particles. - https://doi.org/10.6028/jres.124.032 - Subsequently physics graduate student at Florida State University under the mentorship of Professor Ingo Wiedenhoever. #. **Seung-Yeob Yang**, Montegomery College/MML Internship, 2015 - Studied self-assembly of patchy particles. - https://doi.org/10.1039/C6SM00473C - Subsequently obtained a degree in Mechanical Engineering at the University of Maryland. - Project Engineer at HBW Construction. Professional Activities ============================================== - **Organization of Technical Conferences** #. American Institute of Chemical Engineers, Annual Meeting, Fall 2022, Engineering Sciences and Fundamentals, Thermophysical Properties and Phase Behavior Co-chair. #. American Institute of Chemical Engineers, Annual Meeting, Fall 2021, Engineering Sciences and Fundamentals, Thermophysical Properties and Phase Behavior Co-chair. #. American Institute of Chemical Engineers, Annual Meeting, Fall 2020, Computational Molecular Science and Engineering Forum, Applications of Molecular Modeling to Study Interfacial Phenomena Chair/Co-chair. #. American Institute of Chemical Engineers, Annual Meeting, Fall 2019, Computational Molecular Science and Engineering Forum, Applications of Molecular Modeling to Study Interfacial Phenomena Chair/Co-chair. #. NIST MML Chemical Sciences Division Research Day, May 2019, Organizing committee. #. American Institute of Chemical Engineers, Annual Meeting, Fall 2018, Computational Molecular Science and Engineering Forum, Applications of Molecular Modeling to Study Interfacial Phenomena Co-chair. #. Princeton Research Symposium 2009, Organizing committee. - **Reviewer** #. Journal of Chemical Physics #. Journal of Physical Chemistry #. Journal of Physical Chemistry Chemical Physics #. Journal of Chemical Theory and Computation #. Journal of Theoretical and Computational Chemistry #. Journal of Applied Physics #. Living Journal of Computational Molecular Science #. PLOS ONE #. mAbs - Near-Peer Mentor, NSF Molecular Biophysics REU, Princeton University, 2011 - Member, Tau Beta Pi - Member, Phi Beta Kappa Awards and Honors =================== **Princeton University** - Schowalter Travel Award, 2011 - Gordon Research Conference Travel Award, 2010 - School of Engineering and Applied Science Commendation for Outstanding Teaching, 2010 - Interview for Hertz Graduate Fellowship, 2009 **Tulane University** - Practice School Award, 2008 - AIChE Achievement Award for Highest GPA in Class, 2007 - Provost’s Fund for Faculty/Student Scholarly Engagement, 2006 **Auburn University** - Prio Prize for Academic Excellence in Chemical Engineering, 2005 Teaching Experience ======================== **Princeton University** - Assistant in Instruction, CBE 503 Advanced Thermodynamics, Fall 2011 - Assistant in Instruction, CBE 246 Thermodynamics, Spring 2010 **Tulane University** - Tutor in Math, Physics and Chemistry, 2006-2008 Research Interests ======================== - Statistical Mechanics Theory and Molecular Simulation Methods - Colloidal Self-Assembly - Protein-Protein Interactions, Protein Aggregation, Folding, Stability and Biopreservation - Hydrophobic Hydration