H. Lee Woodcock III

According to our database, H. Lee Woodcock III authored at least 18 papers between 2007 and 2022.

Collaborative distances:

• Dijkstra number of four.
• Erdős number of four.

2022

CIFDock: A novel CHARMM-based flexible receptor-flexible ligand docking protocol.

Sai Lakshmana Vankayala, Luke C. Warrensford, Amanda R. Pittman, Benjamin C. Pollard, Fiona L. Kearns, Joseph D. Larkin, H. Lee Woodcock III

J. Comput. Chem., 2022

Obtaining QM/MM binding free energies in the SAMPL8 drugs of abuse challenge: indirect approaches.

Phillip S. Hudson, Félix Aviat, Rubén Meana-Pañeda, Luke C. Warrensford, Benjamin C. Pollard, Samarjeet Prasad, Michael R. Jones, H. Lee Woodcock III, Bernard R. Brooks

J. Comput. Aided Mol. Des., 2022

2019

Modeling Boronic Acid Based Fluorescent Saccharide Sensors: Computational Investigation of d-Fructose Binding to Dimethylaminomethylphenylboronic Acid.

Fiona L. Kearns, Carrie Robart, M. Trent Kemp, Sai Lakshmana Vankayala, Brette M. Chapin, Eric V. Anslyn, H. Lee Woodcock III, Joseph D. Larkin

J. Chem. Inf. Model., 2019

2018

Force matching as a stepping stone to QM/MM CB[8] host/guest binding free energies: a SAMPL6 cautionary tale.

Phillip S. Hudson, Kyungreem Han, H. Lee Woodcock III, Bernard R. Brooks

J. Comput. Aided Mol. Des., 2018

2015

ProBiS-CHARMMing: Web Interface for Prediction and Optimization of Ligands in Protein Binding Sites.

Janez Konc, Benjamin T. Miller, Tanja Stular, Samo Lesnik, H. Lee Woodcock III, Bernard R. Brooks, Dusanka Janezic

J. Chem. Inf. Model., 2015

Development and implementation of (Q)SAR modeling within the CHARMMing web-user interface.

Iwona E. Weidlich, Yuri Pevzner, Benjamin T. Miller, Igor V. Filippov, H. Lee Woodcock III, Bernard R. Brooks

J. Comput. Chem., 2015

2014

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

Frank C. Pickard IV, Benjamin T. Miller, Vinushka Schalk, Michael G. Lerner, H. Lee Woodcock III, Bernard R. Brooks

PLoS Comput. Biol., 2014

Web-Based Computational Chemistry Education with CHARMMing III: Reduction Potentials of Electron Transfer Proteins.

Bradley Scott Perrin Jr., Benjamin T. Miller, Vinushka Schalk, H. Lee Woodcock III, Bernard R. Brooks, Toshiko Ichiye

PLoS Comput. Biol., 2014

Web-Based Computational Chemistry Education with CHARMMing I: Lessons and Tutorial.

Benjamin T. Miller, Rishi P. Singh, Vinushka Schalk, Yuri Pevzner, Jingjun Sun, Carrie S. Miller, Stefan Boresch, Toshiko Ichiye, Bernard R. Brooks, H. Lee Woodcock III

PLoS Comput. Biol., 2014

Fragment-Based Docking: Development of the CHARMMing Web User Interface as a Platform for Computer-Aided Drug Design.

Yuri Pevzner, Emilie Frugier, Vinushka Schalk, Amedeo Caflisch, H. Lee Woodcock III

J. Chem. Inf. Model., 2014

Can Molecular Dynamics and QM/MM Solve the Penicillin Binding Protein Protonation Puzzle?

Jacqueline C. Hargis, Justin K. White, Yu Chen, H. Lee Woodcock III

J. Chem. Inf. Model., 2014

2013

How Does Catalase Release Nitric Oxide? A Computational Structure-Activity Relationship Study.

Sai Lakshmana Vankayala, Jacqueline C. Hargis, H. Lee Woodcock III

J. Chem. Inf. Model., 2013

2012

Unlocking the Binding and Reaction Mechanism of Hydroxyurea Substrates as Biological Nitric Oxide Donors.

Sai Lakshmana Vankayala, Jacqueline C. Hargis, H. Lee Woodcock III

J. Chem. Inf. Model., 2012

Virtual Target Screening: Validation Using Kinase Inhibitors.

Daniel N. Santiago, Yuri Pevzner, Ashley A. Durand, Minh Phuong Tran, Rachel R. Scheerer, Kenyon G. Daniel, Shen-Shu Sung, H. Lee Woodcock III, Wayne C. Guida, Wesley H. Brooks

J. Chem. Inf. Model., 2012

2009

Artificial reaction coordinate "tunneling" in free-energy calculations: The catalytic reaction of RNase H.

Edina Rosta, H. Lee Woodcock III, Bernard R. Brooks, Gerhard Hummer

J. Comput. Chem., 2009

CHARMM: The biomolecular simulation program.

Bernard R. Brooks, Charles L. Brooks III, Alexander D. MacKerell Jr., Lennart Nilsson, Robert J. Petrella, Benoît Roux, Y. Won, G. Archontis, Christian Bartels, Stefan Boresch, Amedeo Caflisch, Leo S. D. Caves, Qiang Cui, Aaron R. Dinner, Michael Feig, S. Fischer, Jiali Gao, Milan Hodoscek, Wonpil Im, Krzysztof Kuczera, Themis Lazaridis, J. Ma, Victor Ovchinnikov, Emanuele Paci, Richard W. Pastor, C. B. Post, J. Z. Pu, Michael Schaefer, Bruce Tidor, Richard M. Venable, H. Lee Woodcock III, X. Wu, W. Yang, Darrin M. York, Martin Karplus

J. Comput. Chem., 2009

2008

CHARMMing: A New, Flexible Web Portal for CHARMM.

Benjamin T. Miller, Rishi P. Singh, Jeffery B. Klauda, Milan Hodoscek, Bernard R. Brooks, H. Lee Woodcock III

J. Chem. Inf. Model., 2008

2007

Interfacing Q-Chem and CHARMM to perform QM/MM reaction path calculations.

H. Lee Woodcock III, Milan Hodoscek, Andrew T. B. Gilbert, Peter M. W. Gill, Henry F. Schaefer III, Bernard R. Brooks

J. Comput. Chem., 2007