Automation of AMOEBA polarizable force field parameterization for small molecules
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Evaluation of solvation free energies for small molecules with the AMOEBA polarizable force fieldMetal Ion Modeling Using Classical MechanicsThe Structure, Thermodynamics and Solubility of Organic Crystals from Simulation with a Polarizable Force Field.Prediction of hydration free energies for the SAMPL4 data set with the AMOEBA polarizable force field.Modeling organochlorine compounds and the σ-hole effect using a polarizable multipole force fieldCapturing Many-Body Interactions with Classical Dipole Induction Models.Hydration Free Energy from Orthogonal Space Random Walk and Polarizable Force Field.AUTOMATED FORCE FIELD PARAMETERIZATION FOR NON-POLARIZABLE AND POLARIZABLE ATOMIC MODELS BASED ON AB INITIO TARGET DATAUnited polarizable multipole water model for molecular mechanics simulationPrediction of Stereochemistry using Q2MM.General Model for Treating Short-Range Electrostatic Penetration in a Molecular Mechanics Force Field.Further along the Road Less Traveled: AMBER ff15ipq, an Original Protein Force Field Built on a Self-Consistent Physical ModelPolarizable Multipole-Based Force Field for Dimethyl and Trimethyl Phosphate.Classical electrostatics for biomolecular simulations.Machine Learning Force Field Parameters from Ab Initio Data.Estimating and modeling charge transfer from the SAPT induction energy.Toward polarizable AMOEBA thermodynamics at fixed charge efficiency using a dual force field approach: application to organic crystals.General van der Waals potential for common organic molecules.Automated Optimization of Potential Parameters.Theoretical predictions suggest carbon dioxide phases III and VII are identical.How important is thermal expansion for predicting molecular crystal structures and thermochemistry at finite temperatures?Ionic Solution: What Goes Right and Wrong with Continuum Solvation Modeling.A Polarizable Atomic Multipole-Based Force Field for Molecular Dynamics Simulations of Anionic Lipids.Study of interactions between metal ions and protein model compounds by energy decomposition analyses and the AMOEBA force field.First principles crystal engineering of nonlinear optical materials. I. Prototypical case of urea.Tinker-OpenMM: Absolute and relative alchemical free energies using AMOEBA on GPUs.Polarizable Multipole-Based Force Field for Aromatic Molecules and Nucleobases.On combining Thole's induced point dipole model with fixed charge distributions in molecular mechanics force fields.Efficient minimization of multipole electrostatic potentials in torsion space.A supervised fitting approach to force field parametrization with application to the SIBFA polarizable force field.A Force Balanced Fragmentation Method for ab Initio Molecular Dynamic Simulation of Protein.Predicting finite-temperature properties of crystalline carbon dioxide from first principles with quantitative accuracy.AMOEBA force field parameterization of the azabenzenesOn the importance of accounting for nuclear quantum effects in ab initio calibrated force fields in biological simulations
P2860
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P2860
Automation of AMOEBA polarizable force field parameterization for small molecules
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2012 nî lūn-bûn
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2012年の論文
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2012年論文
@yue
2012年論文
@zh-hant
2012年論文
@zh-hk
2012年論文
@zh-mo
2012年論文
@zh-tw
2012年论文
@wuu
2012年论文
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2012年论文
@zh-cn
name
Automation of AMOEBA polarizable force field parameterization for small molecules
@ast
Automation of AMOEBA polarizable force field parameterization for small molecules
@en
type
label
Automation of AMOEBA polarizable force field parameterization for small molecules
@ast
Automation of AMOEBA polarizable force field parameterization for small molecules
@en
prefLabel
Automation of AMOEBA polarizable force field parameterization for small molecules
@ast
Automation of AMOEBA polarizable force field parameterization for small molecules
@en
P2093
P2860
P1476
Automation of AMOEBA polarizable force field parameterization for small molecules
@en
P2093
Gaurav Chattree
Johnny C Wu
Pengyu Ren
P2860
P2888
P356
10.1007/S00214-012-1138-6
P577
2012-02-01T00:00:00Z