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Journal of Chemical Theory and Computation|December 4, 2012
DFTB3: Extension of the self-consistent-charge density-functional tight-binding method (SCC-DFTB)Michael Gaus, Qiang Cui, Marcus ElstnerJournal of Chemical Theory and Computation|December 4, 2012
Predicting Nuclear Resonance Vibrational Spectra of [Fe(OEP)(NO)]Qian Peng, Jeffrey W Pavlik, W Robert Scheidt, et al.Journal of Chemical Theory and Computation|January 8, 2013
Quantum and classical dynamics simulations of ATP hydrolysis in solutionChristopher B Harrison, Klaus SchultenJournal of Chemical Theory and Computation|January 19, 2013
On the Origins of the Linear Free Energy Relationships: Exploring the Nature of the Off-Diagonal Coupling Elements in S(N)2 ReactionsEdina Rosta, Arieh WarshelJournal of Chemical Theory and Computation|January 19, 2013
Treatment of Halogen Bonding in the OPLS-AA Force Field; Application to Potent Anti-HIV AgentsWilliam L Jorgensen, Patric SchymanJournal of Chemical Theory and Computation|January 15, 2013
w-REXAMD: A Hamiltonian Replica Exchange Approach to Improve Free Energy Calculations for Systems with Kinetically Trapped ConformationsMehrnoosh Arrar, Cesar Augusto F de Oliveira, Mikolai Fajer, et al.Journal of Chemical Theory and Computation|January 15, 2013
OpenMM 4: A Reusable, Extensible, Hardware Independent Library for High Performance Molecular SimulationPeter Eastman, Mark S Friedrichs, John D Chodera, et al.Journal of Chemical Theory and Computation|December 25, 2012
Revisiting Molecular Dynamics on a CPU/GPU system: Water Kernel and SHAKE ParallelizationA Peter Ruymgaart, Ron ElberJournal of Chemical Theory and Computation|March 5, 2013
A New Maximum Likelihood Approach for Free Energy Profile Construction from Molecular SimulationsTai-Sung Lee, Brian K Radak, Anna Pabis, et al.Journal of Chemical Theory and Computation|November 28, 2012
Implicit Solvation Parameters Derived from Explicit Water Forces in Large-Scale Molecular Dynamics SimulationsJens Kleinjung, Walter R P Scott, Jane R Allison, et al.Pageof 1,126