A Computationally Inexpensive Modification of the Point Dipole Electrostatic Polarization Model for Molecular Simulations Posted on September 8, 2015December 13, 2024 by Anonymous
Accurate Prediction of Acidity Constants in Aqueous Solution via Density Functional Theory and Self-Consistent Reaction Field Methods Posted on September 8, 2015December 13, 2024 by Anonymous
Computing Redox Potentials in Solution: Density Functional Theory as a Tool for Rational Design of Redox Agents Posted on September 8, 2015December 13, 2024 by Anonymous
Development of a Polarizable Force Field for Proteins via ab initio Quantum Chemistry: First Generation Model and Gas Phase Tests Posted on September 8, 2015December 13, 2024 by Anonymous
Ab Initio Quantum Calculation of the Diabatic Coupling Matrix Elemetns for the Self-Exchange Redox Couples M(Cp)2 0/+(M=Fe, Co; Cp=C5H5) Posted on September 8, 2015December 13, 2024 by Anonymous
A Non-Classical Hydrogen Bond in the Molybdenum Arene Complex [‘6-C6H5C6H3(Ph)OH]Mo(PMe3)3: Evidence That Hydrogen Bonding Facilitates Oxidative Addition of the O-H Bond Posted on September 8, 2015December 13, 2024 by Anonymous
Activation of the C-H bond of Methane by Intermediate Q of Methane Monoozygenase: A Theoretical Study Posted on September 8, 2015December 13, 2024 by Anonymous
Calculation of the Binding Affinity of ‘-Secretase Inhibitors Using the Linear Interaction Energy Method Posted on September 8, 2015December 13, 2024 by Anonymous
A Regulatory Mechanism for RSK2 NH2-Terminal Kinase Activity, (For computational details, please see Supplemental Materials.) Posted on September 8, 2015December 13, 2024 by Anonymous
(-)-Epigallocatechin gallate regulates CD3-mediated T-cell receptor signaling in leukemia through the inhibition of ZAP-70 kinase Posted on September 8, 2015December 13, 2024 by Anonymous
Binding of Serotonin to the Human Serotonin Transporter. Molecular Modeling and Experimental Validation Posted on September 8, 2015December 13, 2024 by Anonymous
Novel PPAR-gamma agonists identified from a natural product library: A virtual screening, induced-fit docking and biological assay study Posted on September 8, 2015December 13, 2024 by Anonymous