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Journal of Chemical Theory and Computation|November 18, 2015
Modeling sequence-specific polymers using anisotropic coarse-grained sites allows quantitative comparison with experimentThomas K Haxton, Ranjan V Mannige, Ronald N Zuckermann, et al.Journal of Chemical Theory and Computation|November 18, 2015
Computing the role of near attack conformations in an enzyme-catalyzed nucleophilic bimolecular reactionS Kashif Sadiq, Peter V CoveneyJournal of Chemical Theory and Computation|November 18, 2015
Do drugs have access to the P-glycoprotein drug-binding pocket through gates?Ricardo J Ferreira, Maria-José U Ferreira, Daniel J V A Dos SantosJournal of Chemical Theory and Computation|November 18, 2015
Improved estimation of density of states for Monte Carlo sampling via MBARYuanwei Xu, P Mark RodgerJournal of Chemical Theory and Computation|November 18, 2015
Multireference second order perturbation theory with a simplified treatment of dynamical correlationEnhua Xu, Dongbo Zhao, Shuhua LiJournal of Chemical Theory and Computation|November 18, 2015
Integration approach at the second-order perturbation theory: applications to ionization potential and electron affinity calculationsNeil Qiang Su, Xin XuJournal of Chemical Theory and Computation|November 18, 2015
Nanoscale multireference quantum chemistry: full configuration interaction on graphical processing unitsB Scott Fales, Benjamin G LevineJournal of Chemical Theory and Computation|November 18, 2015
A simple and transferable all-atom/coarse-grained hybrid model to study membrane processesSamuel Genheden, Jonathan W EssexJournal of Chemical Theory and Computation|November 18, 2015
Transferability and nonbond functional form of coarse grained force field - tested on linear alkanesFenglei Cao, Huai SunJournal of Chemical Theory and Computation|November 18, 2015
A "twist" on the interpretation of the multifluorescence patterns of DASPMIMireia Segado, Enrico Benassi, Vincenzo BaronePageof 1,139