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Quantum mechanical continuum solvation models
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 …
others addressing the same subject. They are due to Tomasi and Persico1 (published in …
Accounting for electronic polarization in non-polarizable force fields
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 …
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 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 …
plasmas they result in thermodynamic instability similar to the liquid–gas phase transition of …
[PDF][PDF] Interactions in macromolecules: theory and applications
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 …
(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
Structural and mutational analyses reveal a central role for electrostatic interactions in
protein–protein association. Experiment and theory both demonstrate that clusters of …
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 …
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
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 …
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
Background Accurate modeling of electrostatic potential and corresponding energies
becomes increasingly important for understanding properties of biological macromolecules …
becomes increasingly important for understanding properties of biological macromolecules …
Close‐range electrostatic interactions in proteins
Two types of noncovalent bonding interactions are present in protein structures, specific and
nonspecific. Nonspecific interactions are mostly hydrophobic and van der Waals. Specific …
nonspecific. Nonspecific interactions are mostly hydrophobic and van der Waals. Specific …