The impact of surface area, volume, curvature, and Lennard-Jones potential to solvation modeling

Communication: Capturing protein multiscale thermal fluctuations

(2015) Kristopher Opron et al.   JOURNAL OF CHEMICAL PHYSICS

Parameter optimization in differential geometry based solvation models

(2015) Bao Wang et al.   JOURNAL OF CHEMICAL PHYSICS

Multiscale Gaussian network model (mGNM) and multiscale anisotropic network model (mANM)

(2015) Kelin Xia et al.   JOURNAL OF CHEMICAL PHYSICS

Fast and anisotropic flexibility-rigidity index for protein flexibility and fluctuation analysis

(2014) Kristopher Opron et al.   JOURNAL OF CHEMICAL PHYSICS

Relationship between Protein Flexibility and Binding: Lessons for Structure-Based Drug Design

(2014) Daniel Alvarez-Garcia et al.   Journal of Chemical Theory and Computation

Persistent homology for the quantitative prediction of fullerene stability

(2014) Kelin Xia et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

FreeSolv: a database of experimental and calculated hydration free energies, with input files

(2014) David L. Mobley et al.   JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

Protein Flexibility Facilitates Quaternary Structure Assembly and Evolution

(2014) Joseph A. Marsh et al.   PLOS BIOLOGY

A fast alternating direction implicit algorithm for geometric flow equations in biomolecular surface generation

(2013) Wufeng Tian et al.   International Journal for Numerical Methods in Biomedical Engineering

Multiscale multiphysics and multidomain models—Flexibility and rigidity

(2013) Kelin Xia et al.   JOURNAL OF CHEMICAL PHYSICS

Multiscale geometric modeling of macromolecules I: Cartesian representation

(2013) Kelin Xia et al.   JOURNAL OF COMPUTATIONAL PHYSICS

On the modeling of polar component of solvation energy using smooth Gaussian-based dielectric function

(2013) Lin Li et al.   JOURNAL OF THEORETICAL & COMPUTATIONAL CHEMISTRY

Variational approach for nonpolar solvation analysis

(2012) Zhan Chen et al.   JOURNAL OF CHEMICAL PHYSICS

Variational Multiscale Models for Charge Transport

(2012) Guo-Wei Wei et al.   SIAM REVIEW

Biomolecular surface construction by PDE transform

(2011) Qiong Zheng et al.   International Journal for Numerical Methods in Biomedical Engineering

Differential geometry based solvation model. III. Quantum formulation

(2011) Zhan Chen et al.   JOURNAL OF CHEMICAL PHYSICS

Differential geometry based solvation model II: Lagrangian formulation

(2011) Zhan Chen et al.   JOURNAL OF MATHEMATICAL BIOLOGY

Differential Geometry Based Multiscale Models

(2010) Guo-Wei Wei   BULLETIN OF MATHEMATICAL BIOLOGY

TMSmesh: A Robust Method for Molecular Surface Mesh Generation Using a Trace Technique

(2010) Minxin Chen et al.   Journal of Chemical Theory and Computation

Differential geometry based solvation model I: Eulerian formulation

(2010) Zhan Chen et al.   JOURNAL OF COMPUTATIONAL PHYSICS

Multiscale molecular dynamics using the matched interface and boundary method

(2010) Weihua Geng et al.   JOURNAL OF COMPUTATIONAL PHYSICS

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

(2009) David L. Mobley et al.   Journal of Chemical Theory and Computation

Perspective on Foundations of Solvation Modeling: The Electrostatic Contribution to the Free Energy of Solvation

(2008) Aleksandr V. Marenich et al.   Journal of Chemical Theory and Computation

Predicting Small-Molecule Solvation Free Energies: An Informal Blind Test for Computational Chemistry

(2008) Anthony Nicholls et al.   JOURNAL OF MEDICINAL CHEMISTRY