A Virtual Mixture Approach to the Study of Multistate Equilibrium: Application to Constant pH Simulation in Explicit Water.

by Xiongwu Wu, Bernard R Brooks
Published 2015-10-01

A double exponential potential for van der Waals interaction

by Xiongwu Wu, Bernard R. Brooks
Published 2019-06-01

Finding multiple reaction pathways via global optimization of action

by Juyong Lee, In-Ho Lee, InSuk Joung, Jooyoung Lee, Bernard R. Brooks
Published 2017-05-01

Web-based computational chemistry education with CHARMMing III: Reduction potentials of electron transfer proteins.

by B Scott Perrin, Benjamin T Miller, Vinushka Schalk, H Lee Woodcock, Bernard R Brooks, Toshiko Ichiye
Published 2014-07-01

Web-based computational chemistry education with CHARMMing II: Coarse-grained protein folding.

by Frank C Pickard, Benjamin T Miller, Vinushka Schalk, Michael G Lerner, H Lee Woodcock, Bernard R Brooks
Published 2014-07-01

A Comparison of QM/MM Simulations with and without the Drude Oscillator Model Based on Hydration Free Energies of Simple Solutes

by Gerhard König, Frank C. Pickard, Jing Huang, Walter Thiel, Alexander D. MacKerell, Bernard R. Brooks, Darrin M. York
Published 2018-10-01

Web-based computational chemistry education with CHARMMing I: Lessons and tutorial.

by 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
Published 2014-07-01

OpenMM 7: Rapid development of high performance algorithms for molecular dynamics.

by Peter Eastman, Jason Swails, John D Chodera, Robert T McGibbon, Yutong Zhao, Kyle A Beauchamp, Lee-Ping Wang, Andrew C Simmonett, Matthew P Harrigan, Chaya D Stern, Rafal P Wiewiora, Bernard R Brooks, Vijay S Pande
Published 2017-07-01