onufriev's profile

Recent Activity

• 19:10: posted GBr6: A Parameterization-Free, Accurate, Analytical Generalized Born Method
• 18:45: posted The generalized Born/volume integral implicit solvent model: Estimation of the free energy of hydration using London dispersion instead of atomic surface area
• 18:02: posted Continuum solvation model: Computation of electrostatic forces from numerical solutions to the Poisson-Boltzmann equation
• 17:58: posted Generalized born model with a simple smoothing function.
• 00:43: posted Variable atomic radii for continuum-solvent electrostatics calculation.
• 00:41: posted Incorporating dipolar solvents with variable density in Poisson-Boltzmann electrostatics

• 21:51: posted Implicit solvation based on generalized Born theory in different dielectric environments.
• 21:43: posted An implicit membrane generalized born theory for the study of structure, stability, and interactions of membrane proteins.
• 21:38: posted Molecular dynamics simulations of large integral membrane proteins with an implicit membrane model.
• 21:29: posted A generalized Born formalism for heterogeneous dielectric environments: application to the implicit modeling of biological membranes.
• 19:57: posted Introducing an Implicit Membrane in Generalized Born/Solvent Accessibility Continuum Solvent Models

• 18:35: posted The Gaussian Generalized Born model: application to small molecules

• 12:23: posted Stabilization energies of the hydrogen-bonded and stacked structures of nucleic acid base pairs in the crystal geometries of CG, AT, and AC DNA stepsand in the NMR geometry of the 5'-d(gcgaagc)-3' hairpin: Complete basis set calculations at the MP2 and CCSD(T) levels
• 12:14: posted Benchmark database of accurate (MP2 and CCSD(T) complete basis set limit) interaction energies of small model complexes, DNA base pairs, and amino acid pairs
• 11:24: posted How well can new-generation density functional methods describe stacking interactions in biological systems?
• 10:57: posted Direct Measurements of Base Stacking Interactions in DNA by Single-Molecule Atomic-Force Spectroscopy

• 00:27: posted Continuum Electrostatic Energies of Macromolecules in Aqueous Solutions

• 23:15: posted Implicit Solvent Electrostatics in Biomolecular Simulation
• 20:54: posted Molecular dynamics simulations of biomolecules: long-range electrostatic effects.
• 20:52: posted Solvation forces on biomolecular structures: A comparison of explicit solvent and Poisson-Boltzmann models
• 03:57: posted Solvation of complex molecules in a polar liquid: An integral equation theory