4.7 Article

Solvation free-energy pressure corrections in the three dimensional reference interaction site model

相关参考文献

注意:仅列出部分参考文献,下载原文获取全部文献信息。
Article Chemistry, Physical

Molecular density functional theory for water with liquid-gas coexistence and correct pressure

Guillaume Jeanmairet et al.

JOURNAL OF CHEMICAL PHYSICS (2015)

Article Chemistry, Physical

Communication: Accurate hydration free energies at a wide range of temperatures from 3D-RISM

Maksim Misin et al.

JOURNAL OF CHEMICAL PHYSICS (2015)

Article Chemistry, Physical

Thermodynamic-Ensemble Independence of Solvation Free Energy

Song-Ho Chong et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2015)

Article Chemistry, Physical

Uranyl solvation by a reference interaction site model

Bo Li et al.

COMPUTATIONAL AND THEORETICAL CHEMISTRY (2015)

Article Chemistry, Physical

Molecular density functional theory of water describing hydrophobicity at short and long length scales

Guillaume Jeanmairet et al.

JOURNAL OF CHEMICAL PHYSICS (2013)

Article Chemistry, Physical

A Site Density Functional Theory for Water: Application to Solvation of Amino Acid Side Chains

Yu Liu et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2013)

Article Chemistry, Physical

Molecular Density Functional Theory of Water

Guillaume Jeanmairet et al.

JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2013)

Article Chemistry, Physical

Scalar fundamental measure theory for hard spheres in three dimensions: Application to hydrophobic solvation

Maximilien Levesque et al.

JOURNAL OF CHEMICAL PHYSICS (2012)

Article Chemistry, Physical

3DRISM Multigrid Algorithm for Fast Solvation Free Energy Calculations

Volodymyr P. Sergiievskyi et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2012)

Article Pharmacology & Pharmacy

In Silico Screening of Bioactive and Biomimetic Solutes Using Molecular Integral Equation Theory

David S. Palmer et al.

CURRENT PHARMACEUTICAL DESIGN (2011)

Article Chemistry, Physical

Hydration Thermodynamics Using the Reference Interaction Site Model: Speed or Accuracy?

Andrey I. Frolov et al.

JOURNAL OF PHYSICAL CHEMISTRY B (2011)

Article Chemistry, Physical

Molecular Dynamics Simulation Study of Water Surfaces: Comparison of Flexible Water Models

Pak K. Yuet et al.

JOURNAL OF PHYSICAL CHEMISTRY B (2010)

Article Chemistry, Physical

Classical density functional theory of solvation in molecular solvents: Angular grid implementation

Lionel Gendre et al.

CHEMICAL PHYSICS LETTERS (2009)

Article Chemistry, Physical

Small Molecule Hydration Free Energies in Explicit Solvent: An Extensive Test of Fixed-Charge Atomistic Simulations

David L. Mobley et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2009)

Article Chemistry, Physical

Improved estimates for hydration free energy obtained by the reference interaction site model

Gennady N. Chuev et al.

CHEMICAL PHYSICS LETTERS (2007)

Article Chemistry, Multidisciplinary

Wavelet algorithm for solving integral equations of molecular liquids. A test for the reference interaction site model

GN Chuev et al.

JOURNAL OF COMPUTATIONAL CHEMISTRY (2004)