Search Results - "Woodcock III, H. Lee"

Interfacing Q-Chem and CHARMM to perform QM/MM reaction path calculations by Woodcock III, H. Lee, Hodošček, Milan, Gilbert, Andrew T. B., Gill, Peter M. W., Schaefer III, Henry F., Brooks, Bernard R.

“…A hybrid quantum mechanical/molecular mechanical (QM/MM) potential energy function with Hartree‐Fock, density functional theory (DFT), and post‐HF (RIMP2, MP2,…”
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Web-Based Computational Chemistry Education with CHARMMing II: Coarse-Grained Protein Folding: e1003738 by Pickard, Frank C, Miller, Benjamin T, Schalk, Vinushka, Lerner, Michael G, Woodcock, H Lee, Brooks, Bernard R

“…A lesson utilizing a coarse-grained (CG) G-like model has been implemented into the CHARMM INterface and Graphics (CHARMMing) web portal (www.charmming.org) to…”
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Web-Based Computational Chemistry Education with CHARMMing I: Lessons and Tutorial: e1003719 by Miller, Benjamin T, Singh, Rishi P, Schalk, Vinushka, Pevzner, Yuri, Sun, Jingjun, Miller, Carrie S, Boresch, Stefan, Ichiye, Toshiko, Brooks, Bernard R, Woodcock, H Lee

“…This article describes the development, implementation, and use of web-based "lessons" to introduce students and other newcomers to computer simulations of…”
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Web-based computational chemistry education with CHARMMing I: Lessons and tutorial by Miller, Benjamin T, Singh, Rishi P, Schalk, Vinushka, Pevzner, Yuri, Sun, Jingjun, Miller, Carrie S, Boresch, Stefan, Ichiye, Toshiko, Brooks, Bernard R, Woodcock, 3rd, H Lee

“…This article describes the development, implementation, and use of web-based "lessons" to introduce students and other newcomers to computer simulations of…”
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Web-based computational chemistry education with CHARMMing II: Coarse-grained protein folding by Pickard, 4th, Frank C, Miller, Benjamin T, Schalk, Vinushka, Lerner, Michael G, Woodcock, 3rd, H Lee, Brooks, Bernard R

“…A lesson utilizing a coarse-grained (CG) Gō-like model has been implemented into the CHARMM INterface and Graphics (CHARMMing) web portal (www.charmming.org)…”
Get full text