Calculations of Conformations of Polypeptides

A Simplex Method for Function Minimization

1965 • 27,535 citations

van der Waals Volumes and Radii

1964 • 18,329 citations

Function minimization by conjugate gradients

1964 • 4,653 citations

A Rapidly Convergent Descent Method for Minimization

1963 • 4,529 citations

Stereochemistry of polypeptide chain configurations

1963 • 3,351 citations

An Automatic Method for Finding the Greatest or Least Value of a Function

1960 • 2,858 citations

Free Volume and Entropy in Condensed Systems III. Entropy in Binary Liquid Mixtures; Partial Molal Entropy in Dilute Solutions; Structure and Thermodynamics in Aqueous Electrolytes

1945 • 2,766 citations

Energy transfer: a spectroscopic ruler.

1967 • 1,865 citations

Theory of the Phase Transition between Helix and Random Coil in Polypeptide Chains

1959 • 1,756 citations

THE STRUCTURE OF WATER AND HYDROPHOBIC BONDING IN PROTEINS. III. THE THERMODYNAMIC PROPERTIES OF HYDROPHOBIC BONDS IN PROTEINS^1,2

1962 • 967 citations

On the average hydrophobicity of proteins and the relation between it and protein structure

1967 • 796 citations

Configurations of Polypeptide Chains With Favored Orientations Around Single Bonds

1951 • 778 citations

A Method for Minimizing a Sum of Squares of Non-Linear Functions Without Calculating Derivatives

1965 • 753 citations

Stereochemical Criteria for Polypeptide and Protein Chain Conformations

1965 • 715 citations

Molecular Structure of Collagen

1963 • 715 citations

Determination of the Absolute Configuration of Optically Active Compounds by Means of X-Rays

1951 • 700 citations

Steric Effects in Organic Chemistry.

1957 • 681 citations

Internal Rotation and Microwave Spectroscopy

1959 • 639 citations

One-Dimensional Model of the Hydrogen Bond

1955 • 626 citations

Virial Coefficients and Models of Molecules in Gases

1953 • 604 citations

Molecular Geometry. I. Machine Computation of the Common Rings

1961 • 586 citations

Conformation of Biopolymers

1967 • 463 citations

ELECTRONIC ASPECTS OF BIOCHEMISTRY

1966 • 450 citations

Conformational Analysis of Macromolecules. III. Helical Structures of Polyglycine and Poly-L-Alanine

1966 • 424 citations

The Configuration of Random Polypeptide Chains. II. Theory

1965 • 407 citations

Nuclear magnetic resonance study of some α-amino acids—II. Rotational isomerism

1964 • 394 citations

The configurational statistics of polymeric chains

1958 • 376 citations

Nonbonded Potential Parameters Derived from Crystalline Aromatic Hydrocarbons

1966 • 371 citations

Conformational energy estimates for statistically coiling polypeptide chains

1967 • 349 citations

812. A simple MO–LCAO method for the calculation of charge distributions in saturated organic molecules

1958 • 339 citations

Method for Calculating Internal Rotation Barriers

1965 • 336 citations

Conformational Analysis of Macromolecules. IV. Helical Structures of Poly-L-Alanine, Poly-L-Valine, Poly-β-Methyl-L-Aspartate, Poly-γ-Methyl-L-Glutamate, and Poly-L-Tyrosine

1967 • 324 citations

Potential functions and conformations in cycloalkanes

1967 • 295 citations

Microwave Spectrum, Barrier to Internal Rotation, and Structure of Methyl Formate

1959 • 295 citations

On the Effects of Intramolecular van der Waals Forces

1960 • 292 citations

Potential Function Model of Hydrogen Bonds. II

1957 • 290 citations

Microwave Spectrum, Structure, Dipole Moment, and Quadrupole Coupling Constants of Formamide

1957 • 281 citations

Conformations of Macromolecules

1966 • 275 citations

Conformational Analysis of Macromolecules. II. The Rotational Isomeric States of the Normal Hydrocarbons

1966 • 254 citations

The interaction curve of non-bonded carbon and hydrogen atoms and its application

1961 • 235 citations

Hydrogen Bonded Helical Configurations of the Polypeptide Chain

1953 • 226 citations

Function Minimization Without Evaluating Derivatives--a Review

1965 • 217 citations

Molecular vibrations and structure of high polymers. II. Helical parameters of infinite polymer chains as functions of bond lengths, bond angles, and internal rotation angles

1961 • 213 citations

Minimization of polypeptide energy. I. Preliminary structures of bovine pancreatic ribonuclease S-peptide.

1967 • 200 citations

Stereochemical Criteria for Polypeptide and Protein Chain Conformations

1966 • 183 citations

The principle of close packing and the condition of thermodynamic stability of organic crystals

1965 • 183 citations

Van Der Waals Interaction and the Stability of Helical Polypeptide Chains

1965 • 182 citations

The Configuration of Random Polypeptide Chains. I. Experimental Results

1965 • 172 citations

Electronic structure of the α-amino acids of proteins

1963 • 171 citations

Energy Parameters in Polypeptides. I. Charge Distributions and the Hydrogen Bond^*

1967 • 164 citations

Origin of the Cotton Effect of Helical Polypeptides

1962 • 162 citations

Polypeptide chain configurations in crystalline proteins

1950 • 160 citations

Structure of poly-L-proline. II.

1959 • 160 citations

Theoretical determination of sterically allowed conformations of a polypeptide chain by a computer method

1965 • 159 citations

Computation of the sterically allowed conformations of peptides

1966 • 155 citations

Hybridization and localization in the tight-binding approximation

1963 • 144 citations

Circular Dichroism of Poly-L-tyrosine^*

1964 • 143 citations

Random coil configurations of polypeptide copolymers

1967 • 141 citations

General method for calculating helical parameters of polymer chains from bond lengths, bond angles, and internal‐rotation angles

1967 • 140 citations

The Influence of Amino Acid Side Chains on the Free Energy of Helix-Coil Transitions¹

1966 • 138 citations

Sur le calcul des caractéristiques du squelette σ des molécules conjuguées

1965 • 134 citations

A Simple Model for Barriers to Internal Rotation

1955 • 133 citations

Influence of Nonbonded Interactions on Molecular Geometry and Energy: Calculations for Hydrocarbons Based on Urey—Bradley Field

1967 • 133 citations

The Molecular Structures of n-Pentane, n-Hexane and n-Heptane¹

1959 • 127 citations

Conformational energy and configurational statistics of poly-L-proline.

1967 • 127 citations

Molecular architecture in cell physiology

1966 • 119 citations

Optical Rotatory Dispersion Studies of Poly-L-tyrosine and Copolymers of L-Glutamic Acid and L-Tyrosine. Significance of the Tyrosyl Cotton Effects with Respect to Protein Conformation^*

1964 • 112 citations

On hydrogen bonds in crystalline hydrates

1965 • 103 citations

The crystal structure of<scp>L</scp>-leucyl-<scp>L</scp>-prolylglycine

1958 • 103 citations

A Second Right-handed Helical Structure with the Parameters of the Pauling–Corey α-helix

1967 • 93 citations

Thermodynamic properties of organic oxygen compounds

1961 • 91 citations

Conformational aspects of polypeptides. XI. The nitroaromatic effect

1963 • 88 citations

The Role of Dipole Interactions in Determining Polypeptide Configurations

1965 • 86 citations

The crystal structure of copper proline dihydrate

1952 • 82 citations

A crystallographic study of some derivatives of gramicidin S

1957 • 75 citations

Crystal structure and absolute configuration of the hydrochloride and hydrobromide of D(−)-isoleucine

1954 • 71 citations

Neighbor Interactions and Internal Rotations in Polymer Molecules. IV. Solvent Effect on Internal Rotations

1960 • 70 citations

Refinement of the crystal structure of histidine hydrochloride monohydrate

1964 • 68 citations

Influence of flexibility on the energy contours of dipeptide maps

1966 • 65 citations

The Conformation of Poly-L-tyrosine in Quinoline from Dielectric Dispersion Studies

1966 • 62 citations

The relation between amino acid sequence and protein conformation

1967 • 60 citations

Empilement des molécules dans un cristal, potentiel d'interaction des atomes non liés par des liaisons de valence et calcul du mouvement des molécules

1966 • 57 citations

Intramolecular steric effects and hydrogen bonding in regular conformations of polyamino acids

1966 • 53 citations

The crystal structure of glycyl-L-tryptophan dihydrate

1956 • 52 citations

Studies of Poly-β-benzyl-<scp>l</scp>-aspartate Helix. I. The Synthesis and Rotatory Dispersion of Copolymers of β-p-Methyl, Chloro, Cyano, or Nitrobenzyl-<scp>l</scp>-aspartate with β-Benzyl-<scp>l</scp>-aspartate

1966 • 51 citations

The crystal structure ofN,N'-diglycyl-<scp>L</scp>-cystine dihydrate

1954 • 51 citations

Initial Attempts at a Theoretical Calculation of the Conformation of Gramicidin-S^*

1966 • 46 citations

Stereochemical Code of Amino-Acid Residues: The Molecular Conformation of Gramicidine S

1966 • 44 citations

Minimization of polypeptide energy. II. Preliminary structures of oxytocin, vasopressin, and an octapeptide from ribonuclease.

1967 • 41 citations

Conformational energies of perfluoroalkanes. Part 1.—Semi-empirical calculations

1967 • 41 citations

Conformational aspects of polypeptides. XXIV. Conformational energies of poly‐N‐methyl‐<scp>L</scp>‐alanine chains

1967 • 40 citations

Studies of Poly-β-benzyl-<scp>l</scp>-aspartate Helix. II. The Circular Dichroism and Optical Rotatory Dispersion of Copolymers of β-p-Methyl, Chloro, or Cyanobenzyl-<scp>l</scp>-aspartate with β-Benzyl-<scp>l</scp>-aspartate

1966 • 39 citations

Nuclear Magnetic Resonance : Structure of the Amino Group. II

1956 • 37 citations

MINIMIZATION OF POLYPEPTIDE ENERGY, III. APPLICATION OF A RAPID ENERGY MINIMIZATION TECHNIQUE TO THE CALCULATION OF PRELIMINARY STRUCTURES OF GRAMICIDIN-S

1967 • 37 citations

Conformational Aspects of Polypeptide Structure. XXI. Helical Poly-N-methyl-L-alanine. Theoretical Results

1967 • 36 citations

Stereochemical criteria for polypeptide and protein chain conformations

1964 • 34 citations

A proposal of standard conventions and nomenclature for the description of polypeptide conformations

1966 • 34 citations

Intramolecular forces and protein conformation

1965 • 32 citations

Chemical constitution

1953 • 32 citations

Conformational analysis of poly‐N‐methyl‐<scp>L</scp>‐alanine

1967 • 31 citations

Determination of intermolecular forces from macroscopic properties

1965 • 30 citations

Conformation of the arginine side-group and its variations

1966 • 28 citations

Direct Solution of Organic Crystal Structures from Molecular Packing Considerations

1966 • 27 citations

Statistical Mechanics: A Study of Intermolecular Forces

1966 • 27 citations

The role of van der Waals interactions on the conformational stability of helical macromolecules

1966 • 26 citations

Calculation of the CONH dipole contribution to lattice energies of amides, polyamides, and polypeptides

1964 • 24 citations

Stability of the α‐helix in poly(γ‐benzyl <scp>L</scp>‐glutamate) and related polymers

1967 • 24 citations

Optical rotatory dispersion of poly‐<scp>L</scp>‐tyrosine in solution

1965 • 24 citations

Van der Waals interaction and the packing of molecular crystals

1967 • 23 citations

Stable Conformations of Polyamino Acid Helices¹

1966 • 23 citations

Conformation of side groups in amino acids and peptides

1966 • 22 citations

New Perspectives in Biology

1963 • 19 citations

Conformational analysis of macromolecules. I. Ethane, propane, n‐butane, and n‐pentane

1966 • 19 citations

STERIC INHIBITION OF RESONANCE: III. CALCULATION OF RESONANCE ENERGIES AND BOND LENGTHS

1959 • 16 citations

Determination of the possible conformations of the residues linked in a polypeptide chain

1965 • 14 citations

Dipole–dipole interaction and the β structure of synthetic polypeptides

1967 • 13 citations

Calculation of Crystal Packing: A Novel Approach to the Phase Problem

1967 • 12 citations

New Rotational States for Paraffins

1965 • 12 citations

Contractility and Conformation

1967 • 6 citations

Helical conformations of polypeptide chains

1961 • 5 citations

Cylindrical Coordinates of Each Atom in a Helical Polymer for a Given Set of Molecular Parameters

1967 • 3 citations