Frank Pickard - Dissemin

All papers authored by Frank Pickard

This paper is made freely available by the publisher.

2017 Jing Huang

, Andrew C. Simmonett

, Frank C. Pickard

, Alexander D. MacKerell, Bernard R. Brooks

Mapping the Drude polarizable force field onto a multipole and induced dipole model

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This paper is available in a repository.

Jing Huang, Ye Mei

, Gerhard König, Andrew C. Simmonett, Frank C. Pickard

, Qin Wu

, Lee-Ping Wang

, Alexander D. MacKerell

, Bernard R. Brooks, Yihan Shao

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

Download from europepmc.org

2016 Xiongwu Wu, Frank C. Pickard

, Bernard R. Brooks

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

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Andrew C. Simmonett

, Frank C. Pickard

, Jay W. Ponder, Bernard R. Brooks

An empirical extrapolation scheme for efficient treatment of induced dipoles

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Frank C. Pickard

, Gerhard König, Andrew C. Simmonett, Yihan Shao, Bernard R. Brooks

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

Download from www.ncbi.nlm.nih.gov

Juyong Lee

, Florentina Tofoleanu, Frank C. Pickard

, Gerhard König, Jing Huang, Ana Damjanović, Minkyung Baek, Chaok Seok, Bernard R. Brooks

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

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This paper was not found in any repository, but could be made available legally by the author.

Gerhard König, Frank C. Pickard

, Jing Huang, Andrew C. Simmonett, Florentina Tofoleanu, Juyong Lee

, Pavlo O. Dral

, Samarjeet Prasad, Michael Jones, Yihan Shao, Walter Thiel, Bernard R. Brooks

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

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2015 Gerhard König, Ye Mei

, Frank C. Pickard

, Andrew C. Simmonett, Benjamin T. Miller, John M. Herbert

, H. Lee Woodcock, Bernard R. Brooks, Yihan Shao

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

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This paper was not found in any repository; the policy of its publisher is unknown or unclear.

Ming-Liang Tan, Kelly N. Tran, Frank C. Pickard

, Andrew C. Simmonett, Bernard R. Brooks, Toshiko Ichiye

Molecular Multipole Potential Energy Functions for Water

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Andrew C. Simmonett

, Frank C. Pickard

, Yihan Shao, Thomas E. Cheatham, Bernard R. Brooks

Efficient treatment of induced dipoles

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Ye Mei

, Andrew C. Simmonett, Frank C. Pickard

, Robert A. DiStasio, Bernard R. Brooks, Yihan Shao

Numerical Study on the Partitioning of the Molecular Polarizability into Fluctuating Charge and Induced Atomic Dipole Contributions

Download from itcs.ecnu.edu.cn

2014 Frank C. Pickard

, Benjamin T. Miller, Vinushka Schalk, Michael G. Lerner, H. Lee Woodcock, H. Lee Woodcock, Bernard R. Brooks

Web-Based Computational Chemistry Education with CHARMMing II: Coarse-Grained Protein Folding

Download from dx.doi.org

Andrew C. Simmonett, Frank C. Pickard

, Henry F. Schaefer, Bernard R. Brooks

An efficient algorithm for multipole energies and derivatives based on spherical harmonics and extensions to particle mesh Ewald

Download from www.ncbi.nlm.nih.gov

Gerhard König, Frank C. Pickard

, Ye Mei

, Bernard R. Brooks

Predicting hydration free energies with a hybrid QM/MM approach: An evaluation of implicit and explicit solvation models in SAMPL4

Download from www.ncbi.nlm.nih.gov

2012 An Ghysels, Benjamin T. Miller, Frank C. Pickard

, Bernard R. Brooks

Comparing normal modes across different models and scales: Hessian reductionversuscoarse-graining

Download from www.researchgate.net

2009 Maria C. Lind, Frank C. Pickard

, Justin B. Ingels, Ankan Paul, Yukio Yamaguchi, Henry F. Schaefer

Characterization of the HSiN[Single Bond]HNSi system in its electronic ground state

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2008 Peter R. Schreiner

, Hans Peter Reisenauer, Frank C. Pickard Iv

, Andrew C. Simmonett, Wesley D. Allen, Edit Mátyus, Attila G. Császár

Capture of hydroxymethylene and its fast disappearance through tunnelling

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2006 Frank C. Pickard

, Rebecca L. Shepherd, Amber E. Gillis, Meghan E. Dunn, Steven Feldgus, Karl N. Kirschner, George C. Shields, Mariappan Manoharan, Igor V. Alabugin

Ortho Effect in the Bergman Cyclization: Electronic and Steric Effects in Hydrogen Abstraction by 1-Substituted Naphthalene 5,8-Diradicals

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Frank C. Pickard

, Daniel R. Griffith, Skylar J. Ferrara, Matthew D. Liptak, Karl N. Kirschner, George C. Shields

CCSD(T), W1, and other model chemistry predictions for gas-phase deprotonation reactions

Download from www.researchgate.net

2005 Frank C. Pickard

, Meghan E. Dunn, George C. Shields

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

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All papers authored by Frank Pickard