Quantum mechanical continuum solvation models

J Tomasi, B Mennucci, R Cammi - Chemical reviews, 2005 - ACS Publications
This review on continuum solvation models has been preceded in Chemical Reviews by
others addressing the same subject. They are due to Tomasi and Persico1 (published in …

Accounting for electronic polarization in non-polarizable force fields

I Leontyev, A Stuchebrukhov - Physical Chemistry Chemical Physics, 2011 - pubs.rsc.org
The issues of electronic polarizability in molecular dynamics simulations are discussed. We
argue that the charges of ionized groups in proteins, and charges of ions in conventional …

A generalized reaction field method for molecular dynamics simulations

IG Tironi, R Sperb, PE Smith… - The Journal of chemical …, 1995 - pubs.aip.org
Molecular dynamics simulations of ionic systems require the inclusion of long‐range
electrostatic forces. We propose an expression for the long‐range electrostatic forces based …

Electrostatic correlations: from plasma to biology

Y Levin - Reports on progress in physics, 2002 - iopscience.iop.org
Electrostatic correlations play an important role in physics, chemistry and biology. In
plasmas they result in thermodynamic instability similar to the liquid–gas phase transition of …

[PDF][PDF] Interactions in macromolecules: theory and applications

KA Sharp, B Honi - Annu. Rev. Biophys. Biophys. Chem, 1990 - researchgate.net
302 SHARP & HONIG who then jumped in unison to the great amusement of the onlookers
(67a). The point of the story, in the context of the article,. was that" electrostatics was not …

[HTML][HTML] Electrostatic aspects of protein–protein interactions

FB Sheinerman, R Norel, B Honig - Current opinion in structural biology, 2000 - Elsevier
Structural and mutational analyses reveal a central role for electrostatic interactions in
protein–protein association. Experiment and theory both demonstrate that clusters of …

Three-dimensional structure of NADPH–cytochrome P450 reductase: prototype for FMN-and FAD-containing enzymes

M Wang, DL Roberts, R Paschke, TM Shea… - Proceedings of the …, 1997 - pnas.org
Microsomal NADPH–cytochrome P450 reductase (CPR) is one of only two mammalian
enzymes known to contain both FAD and FMN, the other being nitric-oxide synthase. CPR is …

Dielectric relaxation and solvation dynamics of water in complex chemical and biological systems

N Nandi, K Bhattacharyya, B Bagchi - Chemical Reviews, 2000 - ACS Publications
Because of its unique properties, water drives many natural and biological processes. While
a detailed understanding of its precise role is still being unravelled, it is clear that the …

DelPhi: a comprehensive suite for DelPhi software and associated resources

L Li, C Li, S Sarkar, J Zhang, S Witham, Z Zhang… - BMC biophysics, 2012 - Springer
Background Accurate modeling of electrostatic potential and corresponding energies
becomes increasingly important for understanding properties of biological macromolecules …

Close‐range electrostatic interactions in proteins

S Kumar, R Nussinov - ChemBioChem, 2002 - Wiley Online Library
Two types of noncovalent bonding interactions are present in protein structures, specific and
nonspecific. Nonspecific interactions are mostly hydrophobic and van der Waals. Specific …