H. Lee Woodcock III - researchr alias

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Viewing Publication 1 - 18 from 18

2022

2019

Modeling Boronic Acid Based Fluorescent Saccharide Sensors: Computational Investigation of d-Fructose Binding to Dimethylaminomethylphenylboronic AcidFiona L. Kearns, Carrie Robart, M. Trent Kemp, Sai Lakshmana Vankayala, Brette M. Chapin, Eric V. Anslyn, H. Lee Woodcock III, Joseph D. Larkin. jcisd, 59(5):2150-2158, 2019. [doi]

2018

Force matching as a stepping stone to QM/MM CB[8] host/guest binding free energies: a SAMPL6 cautionary talePhillip S. Hudson, Kyungreem Han, H. Lee Woodcock III, Bernard R. Brooks. jcamd, 32(10):983-999, 2018. [doi]

2015

ProBiS-CHARMMing: Web Interface for Prediction and Optimization of Ligands in Protein Binding SitesJanez Konc, Benjamin T. Miller, Tanja Stular, Samo Lesnik, H. Lee Woodcock III, Bernard R. Brooks, Dusanka Janezic. jcisd, 55(11):2308-2314, 2015. [doi]

Development and implementation of (Q)SAR modeling within the CHARMMing web-user interfaceIwona E. Weidlich, Yuri Pevzner, Benjamin T. Miller, Igor V. Filippov, H. Lee Woodcock III, Bernard R. Brooks. jcc, 36(1):62-67, 2015. [doi]

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. jcisd, 54(5):1412-1424, 2014. [doi]

Web-Based Computational Chemistry Education with CHARMMing II: Coarse-Grained Protein FoldingFrank C. Pickard IV, Benjamin T. Miller, Vinushka Schalk, Michael G. Lerner, H. Lee Woodcock III, Bernard R. Brooks. ploscb, 10(7), 2014. [doi]

Web-Based Computational Chemistry Education with CHARMMing III: Reduction Potentials of Electron Transfer ProteinsBradley Scott Perrin Jr., Benjamin T. Miller, Vinushka Schalk, H. Lee Woodcock III, Bernard R. Brooks, Toshiko Ichiye. ploscb, 10(7), 2014. [doi]

Web-Based Computational Chemistry Education with CHARMMing I: Lessons and TutorialBenjamin 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. ploscb, 10(7), 2014. [doi]

Fragment-Based Docking: Development of the CHARMMing Web User Interface as a Platform for Computer-Aided Drug DesignYuri Pevzner, Emilie Frugier, Vinushka Schalk, Amedeo Caflisch, H. Lee Woodcock III. jcisd, 54(9):2612-2620, 2014. [doi]

2013

How Does Catalase Release Nitric Oxide? A Computational Structure-Activity Relationship StudySai Lakshmana Vankayala, Jacqueline C. Hargis, H. Lee Woodcock III. jcisd, 53(11):2951-2961, 2013. [doi]

2012

Virtual Target Screening: Validation Using Kinase InhibitorsDaniel 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. jcisd, 52(8):2192-2203, 2012. [doi]

Unlocking the Binding and Reaction Mechanism of Hydroxyurea Substrates as Biological Nitric Oxide DonorsSai Lakshmana Vankayala, Jacqueline C. Hargis, H. Lee Woodcock III. jcisd, 52(5):1288-1297, 2012. [doi]

2009

2008

CHARMMing: A New, Flexible Web Portal for CHARMMBenjamin T. Miller, Rishi P. Singh, Jeffery B. Klauda, Milan Hodoscek, Bernard R. Brooks, H. Lee Woodcock III. jcisd, 48(9):1920-1929, 2008. [doi]

2007

Interfacing Q-Chem and CHARMM to perform QM/MM reaction path calculationsH. Lee Woodcock III, Milan Hodoscek, Andrew T. B. Gilbert, Peter M. W. Gill, Henry F. Schaefer III, Bernard R. Brooks. jcc, 28(9):1485-1502, 2007. [doi]

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