Principal coordinate maps of molecular potential energy surfaces

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

1983 • 14,615 citations

New Perspectives in Cell Adhesion: RGD and Integrins

1987 • 4,835 citations

Some distance properties of latent root and vector methods used in multivariate analysis

1966 • 3,765 citations

Anomalous low-temperature thermal properties of glasses and spin glasses

1972 • 3,372 citations

Essential dynamics of proteins

1993 • 3,179 citations

Funnels, pathways, and the energy landscape of protein folding: A synthesis

1995 • 2,607 citations

Monte Carlo-minimization approach to the multiple-minima problem in protein folding.

1987 • 1,419 citations

Structure-Based Strategies for Drug Design and Discovery

1992 • 972 citations

Collective motions in proteins: A covariance analysis of atomic fluctuations in molecular dynamics and normal mode simulations

1991 • 929 citations

Method for estimating the configurational entropy of macromolecules

1981 • 831 citations

The topology of multidimensional potential energy surfaces: Theory and application to peptide structure and kinetics

1997 • 785 citations

Large-amplitude nonlinear motions in proteins

1992 • 782 citations

Influence of stereochemistry of the sequence Arg-Gly-Asp-Xaa on binding specificity in cell adhesion.

1987 • 653 citations

Dynamics of structural transitions in liquids

1983 • 587 citations

Harmonic analysis of large systems. I. Methodology

1995 • 485 citations

Conjugate peak refinement: an algorithm for finding reaction paths and accurate transition states in systems with many degrees of freedom

1992 • 472 citations

Locally accessible conformations of proteins: Multiple molecular dynamics simulations of crambin

1998 • 455 citations

Principal Component Analysis and Long Time Protein Dynamics

1996 • 398 citations

First-Principles Calculation of the Folding Free Energy of a Three-Helix Bundle Protein

1995 • 392 citations

Normal mode analysis of protein dynamics

1994 • 384 citations

Structure-Based Molecular Design

1994 • 323 citations

An Efficient Method for Sampling the Essential Subspace of Proteins

1996 • 301 citations

Reviews in Computational Chemistry

1992 • 279 citations

Reaction path study of conformational transitions in flexible systems: Applications to peptides

1990 • 252 citations

The protein-glass analogy: New insight from homopeptide comparisons

1994 • 217 citations

Conformational sampling using high‐temperature molecular dynamics

1990 • 216 citations

The essential dynamics of thermolysin: Confirmation of the hinge‐bending motion and comparison of simulations in vacuum and water

1995 • 191 citations

From Topographies to Dynamics on Multidimensional Potential Energy Surfaces of Atomic Clusters

1996 • 183 citations

Adding a point to vector diagrams in multivariate analysis

1968 • 175 citations

Nonlinear Excitations in Biomolecules

1995 • 154 citations

An analysis of current methodologies for conformational searching of complex molecules

1988 • 149 citations

Optimal protocol and trajectory visualization for conformational searches of peptides and proteins

1992 • 149 citations

Harmonicity and anharmonicity in protein dynamics: A normal mode analysis and principal component analysis

1995 • 149 citations

Molecular picture of folding of a small α/β protein

1998 • 148 citations

Harmonic and anharmonic aspects in the dynamics of BPTI: A normal mode analysis and principal component analysis

1994 • 129 citations

Emergent Hierarchical Structures in Complex-System Dynamics

1993 • 123 citations

Topography and Dynamics of Multidimensional Interatomic Potential Surfaces

1995 • 116 citations

Statistical interpretation of topographies and dynamics of multidimensional potentials

1995 • 105 citations

Protein conformational landscapes: Energy minimization and clustering of a long molecular dynamics trajectory

1995 • 94 citations

Geometric versus topological clustering: An insight into conformation mapping

1997 • 74 citations

Towards an Exhaustive Sampling of the Configurational Spaces of the Two Forms of the Peptide Hormone Guanylin

1996 • 67 citations

Studying the energy hypersurface of multi‐minima systems — the threshold and the lid algorithm

1996 • 59 citations

Molecular Mechanics and Modeling: Overview

1993 • 37 citations

Motions of an α‐helical polypeptide: Comparison of molecular and harmonic dynamics

1990 • 36 citations

ChemInform Abstract: A Survey of Methods for Searching the Conformational Space of Small and Medium‐Sized Molecules

1992 • 27 citations

Quantitative visualization of a macromolecular potential energy “funnel”

1997 • 27 citations