Polarization Effects for Hydrogen-Bonded Complexes of Substituted Phenols with Water and Chloride Ion - Wikidata - awgldk - TriplyDB

Polarization Effects for Hydrogen-Bonded Complexes of Substituted Phenols with Water and Chloride Ion

Polarization Effects for Hydrogen-Bonded Complexes of Substituted Phenols with Water and Chloride Ion

http://www.wikidata.org/entity/Q34373691

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Recent Advances in Polarizable Force Fields for Macromolecules: Microsecond Simulations of Proteins Using the Classical Drude Oscillator Model An Empirical Polarizable Force Field Based on the Classical Drude Oscillator Model: Development History and Recent Applications Metal Ion Modeling Using Classical Mechanics Prediction of cyclohexane-water distribution coefficients for the SAMPL5 data set using molecular dynamics simulations with the OPLS-AA force field.Eastern extension of azoles as non-nucleoside inhibitors of HIV-1 reverse transcriptase; cyano group alternatives.Exploring solvent effects upon the Menshutkin reaction using a polarizable force field.Numerical study on the partitioning of the molecular polarizability into fluctuating charge and induced atomic dipole contributions.Biomolecular Force Field Parameterization via Atoms-in-Molecule Electron Density Partitioning Treatment of Halogen Bonding in the OPLS-AA Force Field; Application to Potent Anti-HIV Agents.Exploring Adsorption of Water and Ions on Carbon Surfaces using a Polarizable Force Field.Optimization of azoles as anti-human immunodeficiency virus agents guided by free-energy calculations.A Comparative Study of Transferable Aspherical Pseudoatom Databank and Classical Force Fields for Predicting Electrostatic Interactions in Molecular Dimers.Cooperative effects and optimal halogen bonding motifs for self-assembling systems.Molecular mechanics.Polarization effects in molecular mechanical force fields Implementation of extended Lagrangian dynamics in GROMACS for polarizable simulations using the classical Drude oscillator model.Substituent effects in hydrogen bonding: DFT and QTAIM studies on acids and carboxylates complexes with formamide.Valence state parameters of all transition metal atoms in metalloproteins--development of ABEEMσπ fluctuating charge force field.Improved Description of Sulfur Charge Anisotropy in OPLS Force Fields: Model Development and Parameterization.Prediction of hydration free energies for the SAMPL4 diverse set of compounds using molecular dynamics simulations with the OPLS-AA force field Prediction of hydration free energies for aliphatic and aromatic chloro derivatives using molecular dynamics simulations with the OPLS-AA force field

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P2860

Polarization Effects for Hydrogen-Bonded Complexes of Substituted Phenols with Water and Chloride Ion

http://www.wikidata.org/entity/Q34373691

description

2007 nî lūn-bûn

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2007 թուականի Նոյեմբերին հրատարակուած գիտական յօդուած

@hyw

2007 թվականի նոյեմբերին հրատարակված գիտական հոդված

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2007年の論文

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2007年論文

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2007年論文

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2007年論文

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2007年論文

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2007年論文

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2007年论文

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Polarization Effects for Hydro ...... ls with Water and Chloride Ion

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Anastassia N Alexandrova

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Kasper P Jensen

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P2860

Crystal structures of HIV-1 reverse transcriptase in complex with carboxanilide derivatives

Approaches to the description and prediction of the binding affinity of small-molecule ligands to macromolecular receptors

Potential energy functions for atomic-level simulations of water and organic and biomolecular systems

Molecular modeling of organic and biomolecular systems using BOSS and MCPRO.

Force fields for protein simulations.

Optimization of diarylamines as non-nucleoside inhibitors of HIV-1 reverse transcriptase.

Validation of a model for the complex of HIV-1 reverse transcriptase with nonnucleoside inhibitor TMC125.

Accuracy of free energies of hydration using CM1 and CM3 atomic charges.

Detailed considerations for a balanced and broadly applicable force field: a study of substituted benzenes modeled with OPLS-AA.

Roles of Conformational and Positional Adaptability in Structure-Based Design of TMC125-R165335 (Etravirine) and Related Non-nucleoside Reverse Transcriptase Inhibitors That Are Highly Potent and Effective against Wild-Type and Drug-Resistant HIV-1 V

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William L. Jorgensen

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2007-11-01T00:00:00Z

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