(Q46682952)

24 December 2017

title

Thermodynamics of liquids: standard molar entropies and heat capacities of common solvents from 2PT molecular dynamics (English)

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24 December 2017

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2

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24 December 2017

author name string

Tod A Pascal

series ordinal

1

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24 December 2017

William A Goddard

series ordinal

3

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24 December 2017

language of work or name

English

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publication date

23 November 2010

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24 December 2017

Physical Chemistry Chemical Physics

published in

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24 December 2017

volume

13

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24 December 2017

issue

1

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24 December 2017

page(s)

169-181

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24 December 2017

Accurate First Principles Calculation of Molecular Charge Distributions and Solvation Energies from Ab Initio Quantum Mechanics and Continuum Dielectric Theory

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Monte Carlo simulations of liquid acetic acid and methyl acetate with the OPLS potential functions

21 January 2018

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The OPLS [optimized potentials for liquid simulations] potential functions for proteins, energy minimizations for crystals of cyclic peptides and crambin

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Hydrogen bonding, hydrophobicity, packing, and protein folding

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Contribution of hydration to protein folding thermodynamics. II. The entropy and Gibbs energy of hydration

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Coupling of local folding to site-specific binding of proteins to DNA

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Solvent reorganization contribution to the transfer thermodynamics of small nonpolar molecules

21 January 2018

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Dynamics and thermodynamics of water in PAMAM dendrimers at subnanosecond time scales.

21 January 2018

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Experimental validation of the predicted binding site of Escherichia coli K1 outer membrane protein A to human brain microvascular endothelial cells: identification of critical mutations that prevent E. coli meningitis

21 January 2018

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The Amber biomolecular simulation programs

21 January 2018

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Refinement of the AMBER force field for nucleic acids: improving the description of alpha/gamma conformers

21 January 2018

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Development and testing of a general amber force field

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Polarizable empirical force field for the primary and secondary alcohol series based on the classical Drude model.

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Two-phase thermodynamic model for efficient and accurate absolute entropy of water from molecular dynamics simulations.

21 January 2018

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Numerical integration of the cartesian equations of motion of a system with constraints: molecular dynamics of n-alkanes

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Solvation free energies of amino acid side chain analogs for common molecular mechanics water models.

21 January 2018

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A molecular jump mechanism of water reorientation

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Doubly hybrid density functional for accurate descriptions of nonbond interactions, thermochemistry, and thermochemical kinetics

21 January 2018

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An assessment of theoretical methods for nonbonded interactions: comparison to complete basis set limit coupled-cluster potential energy curves for the benzene dimer, the methane dimer, benzene-methane, and benzene-H2S.

21 January 2018

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A simulation method for calculating the absolute entropy and free energy of fluids: application to liquid argon and water

21 January 2018

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Lower and upper bounds for the absolute free energy by the hypothetical scanning Monte Carlo method: application to liquid argon and water.

21 January 2018

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Thermodynamic properties of liquid water: an application of a nonparametric approach to computing the entropy of a neat fluid

21 January 2018

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Absolute free-energy calculations of liquids using a harmonic reference state.

21 January 2018

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Thermal Data on Organic Compounds. XI. The Heat Capacities, Entropies and Free Energies of Ten Compounds Containing Oxygen or Nitrogen

21 January 2018

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Atomic-level simulations of seeman DNA nanostructures: the paranemic crossover in salt solution

21 January 2018

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The stability of Seeman JX DNA topoisomers of paranemic crossover (PX) molecules as a function of crossover number

21 January 2018

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Automatic atom type and bond type perception in molecular mechanical calculations

21 January 2018

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Electronic Population Analysis on LCAO–MO Molecular Wave Functions. I

21 January 2018

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A computer simulation method for the calculation of equilibrium constants for the formation of physical clusters of molecules: Application to small water clusters

21 January 2018

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The missing term in effective pair potentials

21 January 2018

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Development of an improved four-site water model for biomolecular simulations: TIP4P-Ew

21 January 2018

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On the crystal structures, residual entropy and dielectric anomaly of methanol

21 January 2018

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Hydrophobic Effects on a Molecular Scale

21 January 2018

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Efficiency of Various Lattices from Hard Ball to Soft Ball: Theoretical Study of Thermodynamic Properties of Dendrimer Liquid Crystal from Atomistic Simulation

21 January 2018

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The two-phase model for calculating thermodynamic properties of liquids from molecular dynamics: Validation for the phase diagram of Lennard-Jones fluids

21 January 2018

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Molecular Dynamics Study of a Surfactant-Mediated Decane−Water Interface: Effect of Molecular Architecture of Alkyl Benzene Sulfonate

21 January 2018

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21 January 2018

Identifiers

DOI

10.1039/C0CP01549K

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24 December 2017

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24 December 2017