Electrostatic effects in macromolecules: fundamental concepts and practical modeling (Q47959634)

7 February 2018

review article

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title

Electrostatic effects in macromolecules: fundamental concepts and practical modeling (English)

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7 February 2018

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Warshel A

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7 February 2018

author name string

Papazyan A

series ordinal

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7 February 2018

publication date

1 April 1998

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7 February 2018

Current Opinion in Structural Biology

published in

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7 February 2018

volume

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7 February 2018

issue

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7 February 2018

page(s)

211-217

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7 February 2018

Calculations of electrostatic interactions in biological systems and in solutions

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Theory of electrostatic interactions in macromolecules

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Free Energy of Ionic Hydration

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Free energy of charges in solvated proteins: microscopic calculations using a reversible charging process

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Calculations of antibody-antigen interactions: microscopic and semi-microscopic evaluation of the free energies of binding of phosphorylcholine analogs to McPC603

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Intrinsic pKas of ionizable residues in proteins: an explicit solvent calculation for lysozyme

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A new method for predicting binding affinity in computer-aided drug design

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How do serine proteases really work?

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Macroscopic models for studies of electrostatic interactions in proteins: limitations and applicability

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Conformation and hydrogen ion titration of proteins: a continuum electrostatic model with conformational flexibility

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The determinants of pKas in proteins

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Semianalytical treatment of solvation for molecular mechanics and dynamics

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Computer simulation of the triosephosphate isomerase catalyzed reaction

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Self-consistent field approach to protein structure and stability. I: pH dependence of electrostatic contribution

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Measurement and modelling of sequence-specific pKa values of lysine residues in calbindin D9k

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Experimental measurement of the effective dielectric in the hydrophobic core of a protein.

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Control of reduction potential by protein matrix: lesson from a spherical protein model

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Are unit charges always negligible?

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Effects of Nonpolar Environments on the Redox Potentials of Heme Complexes

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Control of the redox potential of cytochrome c and microscopic dielectric effects in proteins.

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Protein Control of Redox Potentials of Ironminus signSulfur Proteins

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Structural origins of redox potentials in Fe-S proteins: electrostatic potentials of crystal structures

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Electrostatic control of GTP and GDP binding in the oncoprotein p21ras

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A fast estimate of electrostatic group contributions to the free energy of protein-inhibitor binding.

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On the calculation of binding free energies using continuum methods: application to MHC class I protein-peptide interactions

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Empirical free energy calculations: a blind test and further improvements to the method.

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Electrostatic contributions to protein-protein binding affinities: application to Rap/Raf interaction

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Electrostatic complementarity at protein/protein interfaces

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The contribution of electrostatic and van der Waals interactions to the stereospecificity of the reaction catalyzed by lactate dehydrogenase

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Computational, pulse-radiolytic, and structural investigations of lysine-136 and its role in the electrostatic triad of human Cu,Zn superoxide dismutase

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Simulation of charge-mutant acetylcholinesterases

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7 January 2021

Boundary conditions for- single-ion diffusion

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7 January 2021

Energetics of ion permeation through membrane channels. Solvation of Na+ by gramicidin A.

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7 January 2021

A semi-microscopic Monte Carlo study of permeation energetics in a gramicidin-like channel: the origin of cation selectivity

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7 January 2021

Binding of small basic peptides to membranes containing acidic lipids: theoretical models and experimental results

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7 January 2021

The effect of protein relaxation on charge-charge interactions and dielectric constants of proteins

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7 January 2021

Incorporating protein conformational flexibility into the calculation of pH-dependent protein properties

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7 January 2021

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Identifiers

DOI

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7 February 2018

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7 February 2018