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The Journal of Physical Chemistry B, ISSN 1520-6106, 02/2009, Volume 113, Issue 8, pp. 2234 - 2246
Journal Article
Journal of Chemical Theory and Computation, ISSN 1549-9618, 01/2013, Volume 9, Issue 1, pp. 794 - 802
Accurate prediction of standard binding free energies describing protein–ligand association remains a daunting computational endeavor. This challenge is rooted... 
THERMODYNAMIC INTEGRATION | LIGAND-BINDING | ABSOLUTE FREE-ENERGY | AFFINITY | MEAN FORCE | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | ABL-SH3 DOMAIN | MOLECULAR-DYNAMICS SIMULATIONS | T4 LYSOZYME | HISTOGRAM ANALYSIS METHOD | AQUEOUS-SOLUTION
Journal Article
Journal of Chemical Theory and Computation, ISSN 1549-9618, 09/2016, Volume 12, Issue 9, pp. 4620 - 4631
Journal Article
Journal of Chemical Theory and Computation, ISSN 1549-9618, 03/2014, Volume 10, Issue 3, pp. 934 - 941
We show that an Ng bridge function modified version of the three-dimensional reference interaction site model (3D-RISM-NgB) solvation free energy method can... 
HYDRATION FREE-ENERGIES | AMBIENT AQUEOUS-SOLUTION | EXPLICIT SOLVENT | LIGAND-BINDING | IMPLICIT-SOLVENT MODEL | MEAN FORCE | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | EFFICIENT GENERATION | INTEGRAL-EQUATION THEORY | INTERACTION SITE MODEL | FAVORABLE BINDING-SITES
Journal Article
Physical Review Letters, ISSN 0031-9007, 2006, Volume 96, Issue 10, p. 108101
Journal Article
Journal Article
Journal of the American Chemical Society, ISSN 0002-7863, 12/2015, Volume 137, Issue 47, pp. 14930 - 14943
Water molecules play integral roles in the formation of many protein–ligand complexes, and recent computational efforts have been focused on predicting the... 
HYDRATION FREE-ENERGIES | MEAN-FIELD | FACTOR XA | PROTEIN-LIGAND COMPLEXES | HIV PROTEASE | THERMODYNAMICS | DRUG DESIGN | SIMULATIONS | BINDING FREE-ENERGIES | CHEMISTRY, MULTIDISCIPLINARY | MOLECULES | Monte Carlo Method | Water - chemistry | Water | Monte Carlo method | Thermodynamics | Usage | Chemical properties | Analysis
Journal Article
Journal of Chemical Physics, ISSN 0021-9606, 05/2009, Volume 130, Issue 20, pp. 204507 - 204507-11
We apply ab initio molecular dynamics (AIMD) methods in conjunction with the thermodynamic integration or " λ -path" technique to compute the intrinsic... 
CHEMISTRY, PHYSICAL | association | reaction kinetics theory | 1ST PRINCIPLES | radiolysis | AQUEOUS-SOLUTION | lithium | molecular dynamics method | WATER-MOLECULES | reduction (chemical) | nickel | solvation | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | COORDINATION | SIMULATION | water | FINITE-SIZE CORRECTIONS | chlorine | positive ions | ab initio calculations | negative ions | free energy | CLUSTERS | atom-ion reactions | silver | DENSITY-FUNCTIONAL THEORY | DIMETHYL-PHOSPHATE ANION | Thermodynamics | Biomechanical Phenomena | Temperature | Models, Chemical | Computational Biology | Water - chemistry | Substrate Specificity | Catalysis | Models, Statistical | Potassium Chloride - chemistry | Binding Sites | Physical Phenomena | ANIONS | REACTION KINETICS | OXYGEN COMPOUNDS | THERMODYNAMIC PROPERTIES | LITHIUM IONS | CALCULATION METHODS | HYDROGEN COMPOUNDS | SILVER | RADIATION EFFECTS | TRANSITION ELEMENTS | INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY | CHLORINE | IONS | POTENTIALS | CHLORINE IONS | HYDRATION | CATIONS | RADIOLYSIS | CHEMICAL RADIATION EFFECTS | ELEMENTS | FORECASTING | METALS | CHARGED PARTICLES | KINETICS | PHYSICAL PROPERTIES | CHEMICAL REACTIONS | FREE ENERGY | WATER | ALKALI METALS | MOLECULAR DYNAMICS METHOD | ENERGY | NICKEL IONS | REDOX REACTIONS | DECOMPOSITION | HALOGENS | NONMETALS | SOLVATION | SILVER IONS | NICKEL | REDUCTION | SURFACE POTENTIAL | LITHIUM | Spectroscopy, Reactions, and Relaxation | Condensed Phase Dynamics, Structure, and Thermodynamics
Journal Article