Pages that link to "Q34778310"

The following pages link to Multipole electrostatics in hydration free energy calculations (Q34778310):

Displaying 32 items.

• Biomolecular electrostatics and solvation: a computational perspective (Q26853115) (← links)
• Evaluation of solvation free energies for small molecules with the AMOEBA polarizable force field (Q28821304) (← links)
• Metal Ion Modeling Using Classical Mechanics (Q30363020) (← links)
• The Polarizable Atomic Multipole-based AMOEBA Force Field for Proteins. (Q30684750) (← links)
• Prediction of hydration free energies for the SAMPL4 data set with the AMOEBA polarizable force field. (Q30766874) (← links)
• Modeling organochlorine compounds and the σ-hole effect using a polarizable multipole force field (Q33784701) (← links)
• Hydration Free Energy from Orthogonal Space Random Walk and Polarizable Force Field. (Q33874112) (← links)
• KECSA-Movable Type Implicit Solvation Model (KMTISM). (Q35076388) (← links)
• Multipolar Ewald methods, 1: theory, accuracy, and performance (Q35076399) (← links)
• Polarizable Atomic Multipole-based Molecular Mechanics for Organic Molecules (Q35385959) (← links)
• A Permeability Study of O2 and the Trace Amine p-Tyramine through Model Phosphatidylcholine Bilayers (Q35667396) (← links)
• Probing the effect of conformational constraint on phosphorylated ligand binding to an SH2 domain using polarizable force field simulations (Q35750168) (← links)
• Automation of AMOEBA polarizable force field parameterization for small molecules (Q35878947) (← links)
• Current status of protein force fields for molecular dynamics simulations (Q36010677) (← links)
• Modeling Structural Coordination and Ligand Binding in Zinc Proteins with a Polarizable Potential (Q36059874) (← links)
• Polarizable Multipole-Based Force Field for Dimethyl and Trimethyl Phosphate. (Q36622982) (← links)
• Classical electrostatics for biomolecular simulations (Q37626128) (← links)
• Toward polarizable AMOEBA thermodynamics at fixed charge efficiency using a dual force field approach: application to organic crystals (Q38831424) (← links)
• Limiting assumptions in molecular modeling: electrostatics (Q41283780) (← links)
• Computational investigation of O2 diffusion through an intra-molecular tunnel in AlkB; influence of polarization on O2 transport. (Q42279084) (← links)
• Ab initio calculation of structure and transport properties of He…X (X = Zn, Cd, Hg) van der Waals complexes. (Q45323389) (← links)
• Assessing many-body contributions to intermolecular interactions of the AMOEBA force field using energy decomposition analysis of electronic structure calculations. (Q46000534) (← links)
• Molecule-specific determination of atomic polarizabilities with the polarizable atomic multipole model. (Q46037500) (← links)
• Hydration free energies of cyanide and hydroxide ions from molecular dynamics simulations with accurate force fields (Q46850966) (← links)
• Efficient optimization of van der Waals parameters from bulk properties (Q46956792) (← links)
• A Polarizable Atomic Multipole-Based Force Field for Molecular Dynamics Simulations of Anionic Lipids (Q47209359) (← links)
• Multipolar electrostatics (Q47600232) (← links)
• Tinker-OpenMM: Absolute and relative alchemical free energies using AMOEBA on GPUs. (Q48031360) (← links)
• Polarizable Multipole-Based Force Field for Aromatic Molecules and Nucleobases. (Q48050835) (← links)
• Computational Study of the Interactions between Benzene and Crystalline Ice Ih : Ground and Excited States. (Q48053642) (← links)
• SAMPL3: blinded prediction of host–guest binding affinities, hydration free energies, and trypsin inhibitors (Q59795479) (← links)
• Impact of electronic polarizability on protein-functional group interactions (Q90486936) (← links)