Machine Learning Force Field Parameters from Ab Initio Data
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, Benoît
Published in Journal of chemical theory and computation (12.09.2017)
Published in Journal of chemical theory and computation (12.09.2017)
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Journal Article
Broadening the Scope of Binding Free Energy Calculations Using a Separated Topologies Approach
Baumann, Hannah M., Dybeck, Eric, McClendon, Christopher L., Pickard, Frank C., Gapsys, Vytautas, Pérez-Benito, Laura, Hahn, David F., Tresadern, Gary, Mathiowetz, Alan M., Mobley, David L.
Published in Journal of chemical theory and computation (08.08.2023)
Published in Journal of chemical theory and computation (08.08.2023)
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Journal Article
An empirical extrapolation scheme for efficient treatment of induced dipoles
Simmonett, Andrew C, Pickard, 4th, Frank C, Ponder, Jay W, Brooks, Bernard R
Published in The Journal of chemical physics (28.10.2016)
Published in The Journal of chemical physics (28.10.2016)
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Journal Article
Comparison of Additive and Polarizable Models with Explicit Treatment of Long-Range Lennard-Jones Interactions Using Alkane Simulations
Leonard, Alison N, Simmonett, Andrew C, Pickard, Frank C, Huang, Jing, Venable, Richard M, Klauda, Jeffery B, Brooks, Bernard R, Pastor, Richard W
Published in Journal of chemical theory and computation (13.02.2018)
Published in Journal of chemical theory and computation (13.02.2018)
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Journal Article
Kinetic Modeling of API Oxidation: (2) Imipramine Stress Testing
Wu, Haoyang, Grinberg Dana, Alon, Ranasinghe, Duminda S, Pickard, Frank C, Wood, Geoffrey P. F, Zelesky, Todd, Sluggett, Gregory W, Mustakis, Jason, Green, William H
Published in Molecular pharmaceutics (02.05.2022)
Published in Molecular pharmaceutics (02.05.2022)
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Journal Article
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
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
Published in Journal of chemical theory and computation (23.01.2024)
Published in Journal of chemical theory and computation (23.01.2024)
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Journal Article
Efficient treatment of induced dipoles
Simmonett, Andrew C, Pickard, 4th, Frank C, Shao, Yihan, Cheatham, 3rd, Thomas E, Brooks, Bernard R
Published in The Journal of chemical physics (21.08.2015)
Published in The Journal of chemical physics (21.08.2015)
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Journal Article
Capture of hydroxymethylene and its fast disappearance through tunnelling
Schreiner, Peter R, Allen, Wesley D, Reisenauer, Hans Peter, Pickard IV, Frank C, Simmonett, Andrew C, Mátyus, Edit, Császár, Attila G
Published in Nature (London) (12.06.2008)
Published in Nature (London) (12.06.2008)
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Journal Article
Numerical Study on the Partitioning of the Molecular Polarizability into Fluctuating Charge and Induced Atomic Dipole Contributions
Mei, Ye, Simmonett, Andrew C, Pickard, Frank C, DiStasio, Robert A, Brooks, Bernard R, Shao, Yihan
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (04.06.2015)
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (04.06.2015)
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Journal Article
An efficient protocol for obtaining accurate hydration free energies using quantum chemistry and reweighting from molecular dynamics simulations
Pickard, Frank C., König, Gerhard, Simmonett, Andrew C., Shao, Yihan, Brooks, Bernard R.
Published in Bioorganic & medicinal chemistry (15.10.2016)
Published in Bioorganic & medicinal chemistry (15.10.2016)
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Journal Article
Blind prediction of distribution in the SAMPL5 challenge with QM based protomer and pK a corrections
Pickard, 4th, Frank C, König, Gerhard, Tofoleanu, Florentina, Lee, Juyong, Simmonett, Andrew C, Shao, Yihan, Ponder, Jay W, Brooks, Bernard R
Published in Journal of computer-aided molecular design (01.11.2016)
Published in Journal of computer-aided molecular design (01.11.2016)
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Journal Article
An efficient algorithm for multipole energies and derivatives based on spherical harmonics and extensions to particle mesh Ewald
Simmonett, Andrew C, Pickard, 4th, Frank C, Schaefer, 3rd, Henry F, Brooks, Bernard R
Published in The Journal of chemical physics (14.05.2014)
Published in The Journal of chemical physics (14.05.2014)
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Journal Article
Computation of Hydration Free Energies Using the Multiple Environment Single System Quantum Mechanical/Molecular Mechanical Method
König, Gerhard, Mei, Ye, Pickard, Frank C, Simmonett, Andrew C, Miller, Benjamin T, Herbert, John M, Woodcock, H. Lee, Brooks, Bernard R, Shao, Yihan
Published in Journal of chemical theory and computation (12.01.2016)
Published in Journal of chemical theory and computation (12.01.2016)
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Journal Article
Kinetic Modeling of API Oxidation: (1) The AIBN/H 2 O/CH 3 OH Radical "Soup"
Grinberg Dana, Alon, Wu, Haoyang, Ranasinghe, Duminda S, Pickard, 4th, Frank C, Wood, Geoffrey P F, Zelesky, Todd, Sluggett, Gregory W, Mustakis, Jason, Green, William H
Published in Molecular pharmaceutics (02.08.2021)
Published in Molecular pharmaceutics (02.08.2021)
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Journal Article
An Estimation of Hybrid Quantum Mechanical Molecular Mechanical Polarization Energies for Small Molecules Using Polarizable Force-Field Approaches
Huang, Jing, Mei, Ye, König, Gerhard, Simmonett, Andrew C, Pickard, Frank C, Wu, Qin, Wang, Lee-Ping, MacKerell, Alexander D, Brooks, Bernard R, Shao, Yihan
Published in Journal of chemical theory and computation (14.02.2017)
Published in Journal of chemical theory and computation (14.02.2017)
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Journal Article