(Q57831770)

Macromolecular electrostatics: continuum models and their growing pains

21 January 2018

1 reference

Towards molecular dynamics simulation of large proteins with a hydration shell at constant pressure.

21 January 2018

1 reference

Particle mesh Ewald: An N⋅log(N) method for Ewald sums in large systems

21 January 2018

1 reference

The effects of truncating long-range forces on protein dynamics.

21 January 2018

1 reference

Computer simulation of aqueous Na-Cl electrolytes

21 January 2018

1 reference

Taming cut-off induced artifacts in molecular dynamics studies of solvated polypeptides. The reaction field method.

21 January 2018

1 reference

The application of different solvation and electrostatic models in molecular dynamics simulations of ubiquitin: how well is the X-ray structure "maintained"?

21 January 2018

1 reference

Simulations of the molecular dynamics of nucleic acids

21 January 2018

1 reference

Effect of periodic box size on aqueous molecular dynamics simulation of a DNA dodecamer with particle-mesh Ewald method

21 January 2018

1 reference

Effect of artificial periodicity in simulations of biomolecules under Ewald boundary conditions: a continuum electrostatics study

21 January 2018

1 reference

Hydration free energy of water

21 January 2018

1 reference

Free Energy of Ionic Hydration

21 January 2018

1 reference

Ion sizes and finite-size corrections for ionic-solvation free energies

21 January 2018

1 reference

The dielectric self-consistent field method. II. Application to the study of finite range effects

21 January 2018

1 reference

Electrostatic Energy and Macromolecular Function

21 January 2018

1 reference

Towards a better description and understanding of biomolecular solvation.

21 January 2018

1 reference

A Second Generation Force Field for the Simulation of Proteins, Nucleic Acids, and Organic Molecules

21 January 2018

1 reference

All-atom empirical potential for molecular modeling and dynamics studies of proteins

21 January 2018

1 reference

On the Theory of Oxidation‐Reduction Reactions Involving Electron Transfer. I

21 January 2018

1 reference

CHARMM: A program for macromolecular energy, minimization, and dynamics calculations

21 January 2018

1 reference

Rationalization of the dielectric properties of common three-site water models in terms of their force field parameters

21 January 2018

1 reference

Influence of the treatment of electrostatic interactions on the results of free energy calculations of dipolar systems

21 January 2018

1 reference

Comparison of simple potential functions for simulating liquid water

21 January 2018

1 reference

Classical electrostatics in biology and chemistry

21 January 2018

1 reference

Consistent calculation of the static and frequency-dependent dielectric constant in computer simulations

21 January 2018

1 reference

Molecular dynamics studies of solvated polypeptides: Why the cut-off scheme does not work

21 January 2018

1 reference

The influence of boundary conditions used in machine simulations on the structure of polar systems

21 January 2018

1 reference

Rationalizing the effects of modified electrostatic interactions in computer simulations: The dielectric self-consistent field method

21 January 2018

1 reference

The effect of density variation on the structure of liquid hydrogen chloride. A Monte Carlo study

21 January 2018

1 reference

On the calculation of the dielectric constant using the Ewald-Kornfeld tensor

21 January 2018

1 reference

Studying the Dielectric Properties of a Protein Solution by Computer Simulation

21 January 2018

1 reference