A smoothly decoupled particle interface: New methods for coupling explicit and implicit solvent

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Spatial Decomposition of Solvation Free Energy Based on the 3D Integral Equation Theory of Molecular Liquid: Application to Miniproteins

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The multiscale coarse-graining method. V. Isothermal-isobaric ensemble

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JOURNAL OF CHEMICAL PHYSICS (2010)

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Efficient, Regularized, and Scalable Algorithms for Multiscale Coarse-Graining

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JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2010)

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Current Status of the AMOEBA Polarizable Force Field

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JOURNAL OF PHYSICAL CHEMISTRY B (2010)

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Molecular Simulation of ab Initio Protein Folding for a Millisecond Folder NTL9(1-39)

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JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2010)

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Relative entropy as a universal metric for multiscale errors

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PHYSICAL REVIEW E (2010)

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Three-dielectric-layer hybrid solvation model with spheroidal cavities in biomolecular simulations

Changfeng Xue et al.

PHYSICAL REVIEW E (2010)

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Protein folded states are kinetic hubs

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PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA (2010)

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Are Mixed Explicit/implicit Solvation Models Reliable for Studying Phosphate Hydrolysis? A Comparative Study of Continuum, Explicit and Mixed Solvation Models

Shina C. L. Kamerlin et al.

CHEMPHYSCHEM (2009)

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Image Charge Methods for a Three-Dielectric-Layer Hybrid Solvation Model of Biomolecules

Peihua Qin et al.

COMMUNICATIONS IN COMPUTATIONAL PHYSICS (2009)

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The multiscale coarse-graining method. IV. Transferring coarse-grained potentials between temperatures

Vinod Krishna et al.

JOURNAL OF CHEMICAL PHYSICS (2009)

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The multiscale coarse-graining method. III. A test of pairwise additivity of the coarse-grained potential and of new basis functions for the variational calculation

Avisek Das et al.

JOURNAL OF CHEMICAL PHYSICS (2009)

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Computations of Absolute Solvation Free Energies of Small Molecules Using Explicit and Implicit Solvent Model

Devleena Shivakumar et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2009)

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Review Chemistry, Multidisciplinary

ABSINTH: A New Continuum Solvation Model for Simulations of Polypeptides in Aqueous Solutions

Andreas Vitalis et al.

JOURNAL OF COMPUTATIONAL CHEMISTRY (2009)

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Anomalous waterlike behavior in spherically-symmetric water models optimized with the relative entropy

Aviel Chaimovich et al.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2009)

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Beyond the Poisson-Boltzmann Model: Modeling Biomolecule-Water and Water-Water Interactions

Patrice Koehl et al.

PHYSICAL REVIEW LETTERS (2009)

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Water in nonpolar confinement: From nanotubes to proteins and beyond

Jayendran C. Rasaiah et al.

ANNUAL REVIEW OF PHYSICAL CHEMISTRY (2008)

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Potential for modulation of the hydrophobic effect inside chaperonins

Jeremy L. England et al.

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Rattling the cage: computational models of chaperonin-mediated protein folding

Jeremy England et al.

CURRENT OPINION IN STRUCTURAL BIOLOGY (2008)

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