Frank C. Pickard - Publications, H-index & Citations

Broadening the Scope of Binding Free Energy Calculations Using a Separated Topologies Approach

IF5.5

2023-12-29

PREAI

Xue, Bai; Yang, Qingyi; Zhang, Qiaochu; Wan, Xiao; Fang, Dong; Lin, Xiaolu; Sun, Guangxu; Gobbo, Gianpaolo; Cao, Fenglei; Mathiowetz, Alan M.; Burke, Benjamin J.; Kumpf, Robert A.; Rai, Brajesh K.; Wood, Geoffrey P. F.; Pickard, Frank C.; Wang, Junmei; Zhang, Peiyu; Ma, Jian; Jiang, Yide Alan; Wen, Shuhao; Hou, Xinjun; Zou, Junjie; Yang, Mingjun

A Comparison of Methods for Computing Relative Anhydrous-Hydrate Stability with Molecular Simulation 分子模拟计算无水水合物相对稳定性方法的比较

IF5.5

2023-07-24

OAAI

Baumann, Hannah M.; Dybeck, Eric; McClendon, Christopher L.; Pickard, Frank C.; Gapsys, Vytautas; Perez-Benito, Laura; Hahn, David F.; Tresadern, Gary; Mathiowetz, Alan M.; Mobley, David L.

CRYSTAL GROWTH & DESIGN

IF3.4

2022-11-29

PREAI

Dybeck, Eric C.; Thiel, Andrew; Schnieders, Michael J.; Pickard, Frank C.; Wood, Geoffrey P. F.; Krzyzaniak, Joseph F.; Hancock, Bruno C.

Five Degrees of Separation: Characterization and Temperature Stability Profiles for the Polymorphs of PD-0118057 (Molecule XXIII)

CRYSTAL GROWTH & DESIGN

IF3.4

2021-07-13

PREAI

Samas, Brian; Clark, Wesley D.; Li, Ai-Fang; Pickard, Frank C.; Wood, Geoffrey P. F.

Interactions of Water and Alkanes: Modifying Additive Force Fields to Account for Polarization Effects

A Comparison of QM/MM Simulations with and without the Drude Oscillator Model Based on Hydration Free Energies of Simple Solutes 基于简单溶质的水合自由能的有和没有Drude振荡器模型的QM/MM模拟的比较

IF5.5

2019-04-19

OAAI

Kraemer, Andreas; Pickard, Frank C.; Huang, Jing; Venable, Richard M.; Simmonett, Andrew C.; Reith, Dirk; Kirschner, Karl N.; Pastor, Richard W.; Brooks, Bernard R.

MOLECULES

IF4.6

2018-10-19

OAAI

Koenig, Gerhard; Pickard, Frank C.; Huang, Jing; Thiel, Walter; MacKerell, Alexander D., Jr.; Brooks, Bernard R.; York, Darrin M.

Comparison of Additive and Polarizable Models with Explicit Treatment of Long-Range Lennard-Jones Interactions Using Alkane Simulations

Machine Learning Force Field Parameters from Ab lnitio Data

IF5.5

2018-01-09

OAAI

Leonard, Alison N.; Simmonett, Andrew C.; Pickard, Frank C.; Huang, Jing; Venable, Richard M.; Klauda, Jeffery B.; Brooks, Bernard R.; Pastor, Richard W.

Mapping the Drude polarizable force field onto a multipole and induced dipole model 将Drude极化力场映射到多极和感应偶极子模型上

IF5.5

2017-09-01

120

OAAI

Li, Ying; Li, Hui; Pickard, Frank C.; Narayanan, Badri; Sen, Fatih G.; Chan, Maria K. Y.; Sankaranarayanan, Subramanian K. R. S.; Brooks, Bernard R.; Roux, Benoit

An Estimation of Hybrid Quantum Mechanical Molecular Mechanical Polarization Energies for Small Molecules Using Polarizable Force-Field Approaches

IF3.1

2017-06-05

OAAI

Huang, Jing; Simmonett, Andrew C.; Pickard, Frank C.; MacKerell, Alexander D., Jr.; Brooks, Bernard R.

Isotropic periodic sum for multipole interactions and a vector relation for calculation of the Cartesian multipole tensor

IF5.5

2017-01-24

OAAI

Huang, Jing; Mei, Ye; Koenig, Gerhard; Simmonett, Andrew C.; Pickard, Frank C.; Wu, Qin; Wang, Lee-Ping; MacKerell, Alexander D., Jr.; Brooks, Bernard R.; Shao, Yihan

An empirical extrapolation scheme for efficient treatment of induced dipoles

IF3.1

2016-10-28

OAAI

Wu, Xiongwu; Pickard, Frank C.; Brooks, Bernard R.

An efficient protocol for obtaining accurate hydration free energies using quantum chemistry and reweighting from molecular dynamics simulations

IF3.1

2016-10-24

OAAI

Simmonett, Andrew C.; Pickard, Frank C.; Ponder, Jay W.; Brooks, Bernard R.

BIOORGANIC & MEDICINAL CHEMISTRY

IF3

2016-10-01

OAAI

Pickard, Frank C.; Koenig, Gerhard; Simmonett, Andrew C.; Shao, Yihan; Brooks, Bernard R.

Absolute binding free energies for octa-acids and guests in SAMPL5 Evaluating binding free energies for octa-acid and guest complexes in the SAMPL5 blind challenge

Absolute binding free energy calculations of CBClip host-guest systems in the SAMPL5 blind challenge

IF3.1

2016-09-30

OAAI

Tofoleanu, Florentina; Lee, Juyong; Pickard, Frank C.; Koenig, Gerhard; Huang, Jing; Baek, Minkyung; Seok, Chaok; Brooks, Bernard R.

Blind prediction of distribution in the SAMPL5 challenge with QM based protomer and pK a corrections

IF3.1

2016-09-27

OAAI

Lee, Juyong; Tofoleanu, Florentina; Pickard, Frank C.; Konig, Gerhard; Huang, Jing; Damjanovic, Ana; Baek, Minkyung; Seok, Chaok; Brooks, Bernard R.

Calculating distribution coefficients based on multi-scale free energy simulations: an evaluation of MM and QM/MM explicit solvent simulations of water-cyclohexane transfer in the SAMPL5 challenge 基于多尺度自由能模拟计算分配系数: 对samp5挑战中水-环己烷转移的MM和QM/MM显式溶剂模拟的评估

IF3.1

2016-09-19

PREAI

Pickard, Frank C.; Koenig, Gerhard; Tofoleanu, Florentina; Lee, Juyong; Simmonett, Andrew C.; Shao, Yihan; Ponder, Jay W.; Brooks, Bernard R.

Computation of Hydration Free Energies Using the Multiple Environment Single System Quantum Mechanical/Molecular Mechanical Method

IF3.1

2016-08-30

OAAI

Koenig, Gerhard; Pickard, Frank C.; Huang, Jing; Simmonett, Andrew C.; Tofoleanu, Florentina; Lee, Juyong; Dral, Pavlo O.; Prasad, Samarjeet; Jones, Michael; Shao, Yihan; Thiel, Walter; Brooks, Bernard R.

Efficient treatment of induced dipoles

IF5.5

2015-12-11

OAAI

Koenig, Gerhard; Mei, Ye; Pickard, Frank C.; Simmonett, Andrew C.; Miller, Benjamin T.; Herbert, John M.; Woodcock, H. Lee; Brooks, Bernard R.; Shao, Yihan