Differential geometry based solvation model II: Lagrangian formulation

Differential Geometry Based Multiscale Models

(2010) Guo-Wei Wei   BULLETIN OF MATHEMATICAL BIOLOGY

High order matched interface and boundary methods for the Helmholtz equation in media with arbitrarily curved interfaces

(2010) Shan Zhao   JOURNAL OF COMPUTATIONAL PHYSICS

Differential geometry based solvation model I: Eulerian formulation

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

Selective Na+/K+Effects on the Formation of α-Cyclodextrin Complexes with Aromatic Carboxylic Acids: Competition for the Guest

(2010) Irina V. Terekhova et al.   JOURNAL OF PHYSICAL CHEMISTRY B

An Accurate Prediction of Hydration Free Energies by Combination of Molecular Integral Equations Theory with Structural Descriptors

(2010) Ekaterina L. Ratkova et al.   JOURNAL OF PHYSICAL CHEMISTRY B

To Switch or Not To Switch: The Effects of Potassium and Sodium Ions on α-Poly-l-glutamate Conformations in Aqueous Solutions

(2009) Maxim V. Fedorov et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Edge Transformations for Improving Mesh Quality of Marching Cubes

(2008) C.A. Dietrich et al.   IEEE TRANSACTIONS ON VISUALIZATION AND COMPUTER GRAPHICS

Redox entropy of plastocyanin: Developing a microscopic view of mesoscopic polar solvation

(2008) David N. LeBard et al.   JOURNAL OF CHEMICAL PHYSICS

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

Polarizable continuum model with the fragment molecular orbital-based time-dependent density functional theory

(2008) Mahito Chiba et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

ABSINTH: A new continuum solvation model for simulations of polypeptides in aqueous solutions

(2008) Andreas Vitalis et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Piecewise-polynomial discretization and Krylov-accelerated multigrid for elliptic interface problems

(2008) Tianbing Chen et al.   JOURNAL OF COMPUTATIONAL PHYSICS

Geometric and potential driving formation and evolution of biomolecular surfaces

(2008) P. W. Bates et al.   JOURNAL OF MATHEMATICAL BIOLOGY

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

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

Treating Entropy and Conformational Changes in Implicit Solvent Simulations of Small Molecules

(2008) David L. Mobley et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Progress inAb InitioQM/MM Free-Energy Simulations of Electrostatic Energies in Proteins: Accelerated QM/MM Studies of pKa, Redox Reactions and Solvation Free Energies†

(2008) Shina C. L. Kamerlin et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Assessing the performance of implicit solvation models at a nucleic acid surface

(2008) Feng Dong et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Computational methods for optical molecular imaging

(2008) Duan Chen et al.   Communications in numerical methods in engineering

Continuum molecular electrostatics, salt effects, and counterion binding—A review of the Poisson–Boltzmann theory and its modifications

(2007) Paweł Grochowski et al.   BIOPOLYMERS

Explicit ion, implicit water solvation for molecular dynamics of nucleic acids and highly charged molecules

(2007) Ninad V. Prabhu et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Implicit modeling of nonpolar solvation for simulating protein folding and conformational transitions

(2007) Jianhan Chen et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS