The Lorentz-Debye-Sack theory and dielectric screening of electrostatic effects in proteins and nucleic acids

Optimization by Simulated Annealing

1983 • 42,775 citations

<scp>CHARMM</scp>: A program for macromolecular energy, minimization, and dynamics calculations

1983 • 14,615 citations

Electric Moments of Molecules in Liquids

1936 • 5,172 citations

A new force field for molecular mechanical simulation of nucleic acids and proteins

1984 • 4,553 citations

Theoretical studies of enzymic reactions: Dielectric, electrostatic and steric stabilization of the carbonium ion in the reaction of lysozyme

1976 • 4,264 citations

Semianalytical treatment of solvation for molecular mechanics and dynamics

1990 • 3,585 citations

Classical Electrostatics in Biology and Chemistry

1995 • 2,801 citations

Approximate evaluations of the electrostatic free energy and internal energy changes in solution processes

1982 • 2,364 citations

Volumen und Hydratationswärme der Ionen

1920 • 2,234 citations

Structure and energetics of ligand binding to proteins: Escherichia coli dihydrofolate reductase‐trimethoprim, a drug‐receptor system

1988 • 1,947 citations

The Dielectric Polarization of Polar Liquids

1939 • 1,812 citations

Theory of Solutions of Molecules Containing Widely Separated Charges with Special Application to Zwitterions

1934 • 1,491 citations

The general theory of molecular forces

1937 • 1,343 citations

Electrostatic Interactions in Macromolecules: Theory and Applications

1990 • 1,324 citations

Calculating the electrostatic potential of molecules in solution: Method and error assessment

1988 • 1,096 citations

pKa's of ionizable groups in proteins: atomic detail from a continuum electrostatic model

1990 • 1,056 citations

The Electrostatic Properties of Membranes

1989 • 1,032 citations

Calculations of electrostatic interactions in biological systems and in solutions

1984 • 992 citations

Statistical Mechanics

1977 • 979 citations

Calculation of the electric potential in the active site cleft due to α-helix dipoles

1982 • 931 citations

An empirical valence bond approach for comparing reactions in solutions and in enzymes

1980 • 905 citations

Prediction of Ph-dependent Properties of Proteins

1994 • 811 citations

Theory of Protein Titration Curves. I. General Equations for Impenetrable Spheres

1957 • 798 citations

Protein Hydration in Aqueous Solution

1991 • 778 citations

A consistent empirical potential for water–protein interactions

1984 • 763 citations

Focusing of electric fields in the active site of Cu‐Zn superoxide dismutase: Effects of ionic strength and amino‐acid modification

1986 • 759 citations

Electrostatic Effects in Proteins

1978 • 734 citations

Ueber die Beziehung zwischen der Fortpflanzungsgeschwindigkeit des Lichtes und der Körperdichte

1880 • 709 citations

Dielectric Properties of Aqueous Ionic Solutions. Parts I and II

1948 • 686 citations

Phosphocholine binding immunoglobulin Fab McPC603

1986 • 576 citations

Reevaluation of the Born model of ion hydration

1985 • 569 citations

Electrostatic calculations of the pKa values of ionizable groups in bacteriorhodopsin

1992 • 554 citations

Principles of Dielectrics

1998 • 528 citations

Self-consistent reaction field theory of solvent effects

1975 • 528 citations

On the calculation of pK_as in proteins

1993 • 509 citations

Dielectric and Electronic Properties of Biological Materials

1980 • 506 citations

Interpretation of protein titration curves. Application to lysozyme

1972 • 482 citations

Electrostatic Energy and Macromolecular Function

1991 • 463 citations

General parameterized SCF model for free energies of solvation in aqueous solution

1991 • 450 citations

Calculation of electrostatic potentials in an enzyme active site

1987 • 449 citations

Accurate simulation of protein dynamics in solution.

1988 • 442 citations

ELECTROSTATIC INTERACTIONS IN MEMBRANES AND PROTEINS

1986 • 439 citations

An SCF Solvation Model for the Hydrophobic Effect and Absolute Free Energies of Aqueous Solvation

1992 • 438 citations

The Electrostatic Influence of Substituents on the Dissociation Constants of Organic Acids. I

1938 • 417 citations

Techniques in Protein Chemistry

1989 • 392 citations

Absolute pKa calculations with continuum dielectric methods

1991 • 385 citations

The Properties of Water in Biological Systems

1974 • 368 citations

A quantum chemical approach to dielectric solvent effects in molecular liquids

1976 • 352 citations

Treatment of electrostatic effects in macromolecular modeling

1989 • 350 citations

Picosecond dynamics of tyrosine side chains in proteins

1979 • 336 citations

Computation of electrostatic forces on solvated molecules using the Poisson-Boltzmann equation

1993 • 335 citations

Theoretical treatment of solvent effects on electronic spectroscopy

1992 • 332 citations

On the calculation of electrostatic interactions in proteins

1985 • 331 citations

The Forces Between Molecules

1987 • 326 citations

Calculations of enzymic reactions: calculations of pKa, proton transfer reactions, and general acid catalysis reactions in enzymes

1981 • 315 citations

Electrostatic Effects in Proteins

1985 • 310 citations

Multiple-site titration curves of proteins: an analysis of exact and approximate methods for their calculation

1991 • 306 citations

Energetic coupling between DNA bending and base pair opening.

1988 • 303 citations

Multiple‐site titration and molecular modeling: Two rapid methods for computing energies and forces for ionizable groups in proteins

1993 • 293 citations

Calculations of electrostatic energies in proteins

1985 • 270 citations

Electrostatic effects in proteins: comparison of dielectric and charge models

1991 • 267 citations

Dielectric effects in biopolymers: The theory of ionic saturation revisited

1985 • 253 citations

Experimental evaluation of the effective dielectric constant of proteins

1980 • 223 citations

Dielectric relaxation spectra of water adsorbed on lysozyme

1972 • 221 citations

Prediction of electrostatic effects of engineering of protein charges

1987 • 220 citations

The dielectric constant of the solution in the diffuse and Helmholtz double layers at a charged interface in aqueous solution

1951 • 217 citations

Electrostatic effects in myoglobin. Hydrogen ion equilibriums in sperm whale ferrimyoglobin

1974 • 211 citations

Secondary structure of the α-amylase polypeptide inhibitor Tendamistat from Streptomyces tendae determined in solution by 1H nuclear magnetic resonance

1985 • 200 citations

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

1995 • 199 citations

A sampling problem in molecular dynamics simulations of macromolecules.

1995 • 199 citations

Further observations on the electrical properties of hemoglobin-bound water

1969 • 188 citations

Coordination complexes and catalytic properties of proteins and related substances. 104. Electrostatic effects in hemoglobin: hydrogen ion equilibriums in human deoxy- and oxyhemoglobin A

1979 • 181 citations

Tailoring the pH dependence of enzyme catalysis using protein engineering

1985 • 168 citations

The Flexibility of the Nucleic Acids: (II) The Calculation of Internal Energy and Applications to Mononucleotide Repeat DNA

1986 • 167 citations

Studies of synthetic helical peptides using circular dichroism and nuclear magnetic resonance

1990 • 167 citations

Electrostatic effects on modification of charged groups in the active site cleft of subtilisin by protein engineering

1987 • 167 citations

Dissoziationskonstanten von mehrbasischen Säuren und ihre Anwendung zur Berechnung molekularer Dimensionen

1923 • 166 citations

Neutron diffraction study of carbonmonoxymyoglobin

1991 • 158 citations

A molecular dynamics study of the C-terminal fragment of the ribosomal protein

1985 • 148 citations

On the quantum mechanical treatment of solvent effects

1980 • 144 citations

Solvent effect theories: Quantum and classical formalisms and their applications in chemistry and biochemistry

1992 • 140 citations

Electrostatic effects in water-accessible regions of proteins

1984 • 131 citations

Electrostatic contributions to the binding of calcium in calbindin D9k

1991 • 130 citations

Electricity and Magnetism to 1820

1984 • 124 citations

Dielectric Dispersion of Crystalline Powders of Amino Acids, Peptides, and Proteins¹

1965 • 115 citations

Theory of Protein Titration Curves. II. Calculations for Simple Models at Low Ionic Strength

1957 • 115 citations

pH dependence of the redox potential of Pseudomonas aeruginosa cytochrome c-551

1980 • 113 citations

Control of redox properties of cytochrome c by special electrostatic interactions

1983 • 111 citations

THE FREE ENERGY OF HYDRATION OF IONS AND THE ELECTROSTRICTION OF THE SOLVENT

1926 • 105 citations

Molecular orbital theory calculations of aqueous solvation effects on chemical equilibria

1991 • 97 citations

On the role of the active site helix in papain, an AB initio molecular orbital study

1979 • 91 citations

An inhomogeneous self-consistent reaction field theory of protein core effects. Towards a quantum scheme for describing enzyme reactions

1981 • 89 citations

Molecular dynamics studies of a DNA‐binding protein: 2. An evaluation of implicit and explicit solvent models for the molecular dynamics simulation of the Escherichia coli trp repressor

1992 • 88 citations

[17] Calculation of electrostatic interactions in proteins

1986 • 87 citations

The modelling of electrostatic interactions in the function of globular proteins

1986 • 86 citations

Molecular dynamics simulations of small peptides: Dependence on dielectric model and pH

1991 • 86 citations

Structural comparison of apomyoglobin and metaquomyoglobin: pH titration of histidines by NMR spectroscopy

1992 • 82 citations

Analysis of the Born model for hydration of ions

1986 • 71 citations

Der Einfluss einer Ionenladung auf die Acidität einer Säure

1936 • 65 citations

Development of an extended simulated annealing method: Application to the modeling of complementary determining regions of immunoglobulins

1992 • 63 citations

Proton nuclear magnetic resonance study of histidine ionizations in myoglobins of various species. Comparison of observed and computed pK values

1978 • 61 citations

A rapid method of calculating charge–charge interaction energies in proteins

1988 • 59 citations

Computer Simulation and the Design of New Biological Molecules

1986 • 57 citations

Molecular dynamics effects on protein electrostatics

1989 • 55 citations

Electrostatic effects in myoglobin. pH and ionic strength variations of ionization equilibria for individual groups in sperm whale ferrimyoglobin

1974 • 52 citations

Analysis of discrete and continuum dielectric models; application to the calculation of protonation energies in solution

1987 • 49 citations

Electrostatic screening in molecular dynamics simulations

1991 • 49 citations

Continuum radial dielectric functions for ion and dipole solution systems

1989 • 47 citations

The dielectric constant of dipole liquids

1938 • 46 citations

Dependence on the dielectric model and pH in a synthetic helical peptide studied by Monte Carlo simulated annealing

1994 • 40 citations

Generalized self-consistent reaction field theory in a multicenter-multipole ab-initio LCGO framework. I. Electronic properties of the water molecule in a Monte Carlo sample of liquid water molecules studied with standard basis sets

1990 • 38 citations

The optimized ellisoidal cavity and its application to the self‐consistent reaction field calculation of hydration energies of cations and neutral molecules

1992 • 36 citations

Comparison of dielectric response models for simulating electrostatic effects in proteins

1990 • 26 citations

Cytochrome c: a molecular proving ground for computer simulations

1993 • 26 citations

Electrostatic interactions in protein solution-a comparison between poisson-boltzmann and Monte Carlo calculations

1991 • 25 citations

[18] Stabilization and destabilization of protein structure by charge interactions

1986 • 24 citations

Quantum calculations on proteins: The incorporation of environmental effects in quantum chemistry

1986 • 21 citations

Molecular dynamics simulation of the solution structure of the C‐terminal fragment of L7/L12 ribosomal protein

1990 • 21 citations

A method for rapidly assessing and refining simple solvent treatments in molecular modelling. Example studies on the antigen-combining loop H2 from FAB fragment McPC603

1994 • 16 citations

Modeling solvent effects in molecular dynamics simulations of proteins

1992 • 14 citations

Rapid Calculation of Any Dielectric Function for Molecular Dynamics Simulations of Biological Macromolecules

1992 • 13 citations

Electrostatics

1992 • 13 citations

The Structure of Dicarboxy Compounds from Dissociation and Reaction Velocity Data.

1933 • 9 citations

Effects of Different Continium Dielectric Models in a Molecular Dynamics and Energy Minimization Study of the Antigenic Loop of Foot-and-Mouth Disease Virus

1993 • 6 citations

Electrostatic screening in proteins

1991 • 5 citations

Molecular dynamics simulations of DNA oligomers under various electrostatic parameters

1991 • 3 citations