Multiple-Replica Strategies for Free-Energy Calculations in NAMD: Multiple-Walker Adaptive Biasing Force and Walker Selection Rules
ACS - Journal of Chemical Theory and Computation, 22 hours ago
Journal of Chemical Theory and ComputationDOI: 10.1021/ct500874p
Role of Desolvation in Thermodynamics and Kinetics of Ligand Binding to a Kinase
ACS - Journal of Chemical Theory and Computation, 22 hours ago
Journal of Chemical Theory and ComputationDOI: 10.1021/ct500584n
Mode Robustness in Raman Optical Activity
ACS - Journal of Chemical Theory and Computation, 22 hours ago
Journal of Chemical Theory and ComputationDOI: 10.1021/ct500697e
Benchmarks for Characterization of Minima, Transition States, and Pathways in Atomic, Molecular, and Condensed Matter Systems
ACS - Journal of Chemical Theory and Computation, November 25, 2014
Journal of Chemical Theory and ComputationDOI: 10.1021/ct5008718
Computational Protocol for Modeling Thermochromic Molecular Crystals: Salicylidene Aniline As a Case Study
ACS - Journal of Chemical Theory and Computation, November 24, 2014
Journal of Chemical Theory and ComputationDOI: 10.1021/ct500868s
Accurate Excited State Geometries within Reduced Subspace TDDFT/TDA
ACS - Journal of Chemical Theory and Computation, November 24, 2014
Journal of Chemical Theory and ComputationDOI: 10.1021/ct500687j
Assessment of a Cost-Effective Approach to the Calculation of Kinetic and Thermodynamic Properties of Methyl Methacrylate Homopolymerization: A Comprehensive Th...
ACS - Journal of Chemical Theory and Computation, November 24, 2014
Journal of Chemical Theory and ComputationDOI: 10.1021/ct500507f
Catalytic Mechanism of Retroviral Integrase for the Strand Transfer Reaction Explored by QM/MM Calculations
ACS - Journal of Chemical Theory and Computation, November 24, 2014
Journal of Chemical Theory and ComputationDOI: 10.1021/ct500570g
Halogen Bonding from Dispersion-Corrected Density-Functional Theory: The Role of Delocalization Error
ACS - Journal of Chemical Theory and Computation, November 24, 2014
Journal of Chemical Theory and ComputationDOI: 10.1021/ct500899h
Optical Signature of Formation of Protein Corona in the Firefly Luciferase-CdSe Quantum Dot Complex
ACS - Journal of Chemical Theory and Computation, November 24, 2014
Journal of Chemical Theory and ComputationDOI: 10.1021/ct500681m
Stories 1 - 10 of 553