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Frank C. Pickard · SciRah

Researcher profile · Semantic Scholar

Frank C. Pickard

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Frank C. Pickard — researcher profile on SciRah

h-index: 19
Works: 45
Citations: 1,185

Most-cited papers

Capture of hydroxymethylene and its fast disappearance through tunnelling
P. Schreiner, H. Reisenauer, Frank C. Pickard, Andrew C. Simmonett +3 more
2008Nature231 citations
Semantic Scholar
Machine Learning Force Field Parameters from Ab Initio Data
Ying Li, Hui Li, Frank C. Pickard, B. Narayanan +5 more
2017Journal of Chemical Theory and Computation118 citations Open access
Semantic Scholar
Mapping the Drude polarizable force field onto a multipole and induced dipole model.
Jing Huang, Andrew C. Simmonett, Frank C. Pickard, Alexander D. MacKerell +1 more
2017Journal of Chemical Physics57 citations Open access
Semantic Scholar
Numerical Study on the Partitioning of the Molecular Polarizability into Fluctuating Charge and Induced Atomic Dipole Contributions
Ye Mei, Andrew C. Simmonett, Frank C. Pickard, Robert A. DiStasio +2 more
2015Journal of Physical Chemistry A53 citations Open access
Semantic Scholar
Comparison of CBS-QB3, CBS-APNO, G2, and G3 thermochemical predictions with experiment for formation of ionic clusters of hydronium and hydroxide ions complexed with water.
Frank C. Pickard, Emma K. Pokon, M. Liptak, G. C. Shields
2005Journal of Chemical Physics53 citations
Semantic Scholar
Comparison of Additive and Polarizable Models with Explicit Treatment of Long-Range Lennard-Jones Interactions using Alkane Simulations
Alison N. Leonard, Andrew C. Simmonett, Frank C. Pickard, Jing Huang +4 more
2018Journal of Chemical Theory and Computation50 citations Open access
Semantic Scholar
Computation of Hydration Free Energies Using the Multiple Environment Single System Quantum Mechanical/Molecular Mechanical (MESS-QM/MM) Method
G. König, Ye Mei, Frank C. Pickard, Andrew C. Simmonett +5 more
2015Journal of Chemical Theory and Computation48 citations Open access
Semantic Scholar
An efficient algorithm for multipole energies and derivatives based on spherical harmonics and extensions to particle mesh Ewald.
Andrew C. Simmonett, Frank C. Pickard, H. Schaefer, B. Brooks
2014Journal of Chemical Physics47 citations Open access
Semantic Scholar
Comparison of model chemistry and density functional theory thermochemical predictions with experiment for formation of ionic clusters of the ammonium cation complexed with water and ammonia; atmospheric implications.
Frank C. Pickard, Meghan E. Dunn, G. C. Shields
2005Journal of Physical Chemistry A46 citations
Semantic Scholar
Broadening the Scope of Binding Free Energy Calculations Using a Separated Topologies Approach
Hannah Baumann, E. Dybeck, Christopher L. McClendon, Frank C. Pickard +6 more
2023Journal of Chemical Theory and Computation41 citations Open access
Semantic Scholar
A Comparison of QM/MM Simulations with and without the Drude Oscillator Model Based on Hydration Free Energies of Simple Solutes
G. König, Frank C. Pickard, Jing Huang, W. Thiel +3 more
2018Molecules41 citations Open access
Semantic Scholar
Efficient treatment of induced dipoles.
Andrew C. Simmonett, Frank C. Pickard, Yihan Shao, T. Cheatham +1 more
2015Journal of Chemical Physics40 citations Open access
Semantic Scholar
Ortho effect in the Bergman cyclization: electronic and steric effects in hydrogen abstraction by 1-substituted naphthalene 5,8-diradicals.
Frank C. Pickard, Rebecca L Shepherd, Amber E Gillis, Meghan E. Dunn +5 more
2006Journal of Physical Chemistry A34 citations
Semantic Scholar
An empirical extrapolation scheme for efficient treatment of induced dipoles.
Andrew C. Simmonett, Frank C. Pickard, J. Ponder, B. Brooks
2016Journal of Chemical Physics30 citations Open access
Semantic Scholar
CCSD(T), W1, and other model chemistry predictions for gas‐phase deprotonation reactions
Frank C. Pickard, Daniel R. Griffith, S. J. Ferrara, M. Liptak +2 more
200630 citations
Semantic Scholar
Interactions of Water and Alkanes: Modifying Additive Force Fields to Account for Polarization Effects
A. Krämer, Frank C. Pickard, Jing Huang, R. Venable +5 more
2019Journal of Chemical Theory and Computation29 citations Open access
Semantic Scholar
Efficient and Accurate Characterization of the Bergman Cyclization for Several Enediynes Including an Expanded Substructure of Esperamicin A1
Edward C. Sherer, K. Kirschner, Frank C. Pickard, Chantelle M. Rein +2 more
2008Journal of Physical Chemistry B21 citations Open access
Semantic Scholar
Kinetic Modeling of API Oxidation: (1) The AIBN/H2O/CH3OH Radical "Soup".
Alon Grinberg Dana, Hao-Yang Wu, D. Ranasinghe, Frank C. Pickard +5 more
2021Molecular Pharmaceutics20 citations Open access
Semantic Scholar
Kinetic Modeling of API Oxidation: (2) Imipramine Stress Testing.
Haoyang Wu, Alon Grinberg Dana, D. Ranasinghe, Frank C. Pickard +5 more
2022Molecular Pharmaceutics19 citations
Semantic Scholar
An Estimation of Hybrid Quantum Mechanical Molecular Mechanical (QM/MM) Polarization Energies for Small Molecules Using Polarizable Force-Field Approaches
Jing Huang, Ye Mei, G. König, Andrew C. Simmonett +6 more
2017Journal of Chemical Theory and Computation18 citations Open access
Semantic Scholar
An efficient protocol for obtaining accurate hydration free energies using quantum chemistry and reweighting from molecular dynamics simulations
Frank C. Pickard, G. König, Andrew C. Simmonett, Yihan Shao +1 more
2016Bioorganic & Medicinal Chemistry18 citations Open access
Semantic Scholar
Development and Comprehensive Benchmark of a High-Quality AMBER-Consistent Small Molecule Force Field with Broad Chemical Space Coverage for Molecular Modeling and Free Energy Calculation.
Bai Xue, Qing-Yi Yang, Qiao-Chu Zhang, Xiao Wan +19 more
2023Journal of Chemical Theory and Computation16 citations Open access
Semantic Scholar
Comparing normal modes across different models and scales: Hessian reduction versus coarse‐graining
A. Ghysels, Benjamin T. Miller, Frank C. Pickard, B. Brooks
2012Journal of Computational Chemistry16 citations Open access
Semantic Scholar
A Comparison of Methods for Computing Relative Anhydrous–Hydrate Stability with Molecular Simulation
E. Dybeck, Andrew C Thiel, M. Schnieders, Frank C. Pickard +3 more
2022Crystal Growth & Design14 citations
Semantic Scholar
Absolute binding free energies for octa-acids and guests in SAMPL5
F. Tofoleanu, Ju-Yong Lee, Frank C. Pickard, G. König +4 more
2016Journal of Computer-Aided Molecular Design13 citations Open access
Semantic Scholar
Molecular Multipole Potential Energy Functions for Water.
M. Tan, Kelly N. Tran, Frank C. Pickard, Andrew C. Simmonett +2 more
2016Journal of Physical Chemistry B12 citations
Semantic Scholar
Structural Modulation of Human Amylin Protofilaments by Naturally Occurring Mutations
F. Tofoleanu, Ye Yuan, Frank C. Pickard, Bartłomiej Tywoniuk +2 more
2018Journal of Physical Chemistry B11 citations Open access
Semantic Scholar
Isotropic periodic sum for multipole interactions and a vector relation for calculation of the Cartesian multipole tensor.
Xiong-Wu Wu, Frank C. Pickard, B. Brooks
2016Journal of Chemical Physics11 citations Open access
Semantic Scholar
Essential Considerations for Free Energy Calculations of RNA–Small Molecule Complexes: Lessons from the Theophylline-Binding RNA Aptamer
A. Rasouli, Frank C. Pickard, S. Sur, Alan Grossfield +1 more
2024Journal of Chemical Information and Modeling9 citations Open access
Semantic Scholar
Characterization of the HSiN_HNSi system in its electronic ground state.
Maria C. Lind, Frank C. Pickard, J. Ingels, Ankan Paul +2 more
2009Journal of Chemical Physics9 citations
Semantic Scholar
Sample-Based Quantum Diagonalization Methods for Modeling the Photochemistry of Diazirine and Diazo Compounds.
Saurabh Shivpuje, Tanvi P. Gujarati, Richard Van, Frank C. Pickard +5 more
2025Journal of Chemical Theory and Computation7 citations Open access
Semantic Scholar
Five Degrees of Separation: Characterization and Temperature Stability Profiles for the Polymorphs of PD-0118057 (Molecule XXIII)
Brian Samas, Wesley D. Clark, Ai-Fang Li, Frank C. Pickard +1 more
2021Crystal Growth & Design7 citations
Semantic Scholar
Web-Based Computational Chemistry Education with CHARMMing II: Coarse-Grained Protein Folding
Frank C. Pickard, Benjamin T. Miller, Vinushka Schalk, Michael G. Lerner +2 more
2014PLoS Comput. Biol.7 citations Open access
Semantic Scholar
Tale of Two Polymorphs: Investigating the Structural Differences and Dynamic Relationship between Nirmatrelvir Solid Forms (Paxlovid).
M. S. Sadeghi, Rui Guo, Michael A. Bellucci, Jaypee Quino +13 more
2024Molecular Pharmaceutics5 citations
Semantic Scholar
Efficient High Accuracy Non-Bonded Interactions in the CHARMM Simulation Package
Frank C. Pickard, Andrew C. Simmonett, B. Brooks
20153 citations Open access
Semantic Scholar
BPS2026 – Calculating local pKa of ionizable lipids in membranes with alchemical FEP calculations
Akshara Sharma, S. Sur, Farbod Mahmoudinobar, Frank C. Pickard +1 more
2026Biophysical Journal1 citations
Semantic Scholar
Robust fragment-based method of calculating hydrogen atom transfer activation barrier in complex molecules.
Yizhou Liu, Frank C. Pickard, Gregory W. Sluggett, Iasson G. Mustakis
2024Physical Chemistry, Chemical Physics - PCCP1 citations
Semantic Scholar
Essential Considerations for Free Energy Calculations of RNA-Small Molecule Complexes: Lessons from Theophylline-Binding RNA Aptamer
A. Rasouli, Frank C. Pickard, S. Sur, Alan Grossfield +1 more
2024bioRxiv1 citations Open access
Semantic Scholar
Correlation Between Water Molecules Identified in Atomic Models of Beta-Galactosidase Determined by Cryo-EM and X-Ray Crystallography
F. Tofoleanu, L. Earl, Frank C. Pickard, B. Brooks
20200 citations Open access
Semantic Scholar
Machine Learning Polarizable Force Field Parameters
Ying Li, Hui Li, Frank C. Pickard, B. Narayanan +4 more
20190 citations
Semantic Scholar
Comparison and optimization of fixed-point charge and polarizable force fields for the simulation of water-alkane systems
A. Kraemer, Frank C. Pickard, Jing Huang, R. Venable +4 more
20170 citations
Semantic Scholar
Difficult lessons learned fromQM-NBB & p K a calculations in SAMPL5
Frank C. Pickard, G. Koenig, B. Brooks
20160 citations Open access
Semantic Scholar
Quantum Mechanical Molecular Mechanical Calculations using AMOEBA Force Fields
Yihan Shao, Andrew C. Simmonett, Frank C. Pickard, G. Koenig +1 more
20150 citations Open access
Semantic Scholar
Implosion-based mapping procedure between all-atom and coarse-grained normal modes
A. Ghysels, Benjamin T. Miller, Frank C. Pickard, B. Brooks
20120 citations
Semantic Scholar
Digital Commons @ University of Digital Commons @ University of South Florida South Florida
Frank C. Pickard, Benjamin T. Miller, Vinushka Schalk, Michael G. Lerner +3 more
0 citations
Semantic Scholar

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