Determination of conformational equilibrium of peptides in solution by NMR spectroscopy and theoretical conformational analysis: Application to the calibration of mean-field solvation models

NMR with Proteins and Nucleic Acids

1986 • 7,896 citations

Solvents and Solvent Effects in Organic Chemistry

2002 • 5,694 citations

Solvents and Solvent Effects in Organic Chemistry

2010 • 4,106 citations

Solid phase peptide synthesis utilizing 9‐fluorenylmethoxycarbonyl amino acids

1990 • 2,426 citations

Vicinal Proton Coupling in Nuclear Magnetic Resonance

1963 • 2,349 citations

Transformation and Weighting in Regression

1988 • 1,254 citations

Transformation and Weighting in Regression.

1990 • 1,182 citations

Spin—spin coupling and the conformational states of peptide systems

1976 • 788 citations

A consistent empirical potential for water–protein interactions

1984 • 763 citations

Accessible surface areas as a measure of the thermodynamic parameters of hydration of peptides.

1987 • 737 citations

Energy parameters in polypeptides. 10. Improved geometrical parameters and nonbonded interactions for use in the ECEPP/3 algorithm, with application to proline-containing peptides

1992 • 675 citations

Algorithm 611: Subroutines for Unconstrained Minimization Using a Model/Trust-Region Approach

1983 • 315 citations

Time-averaged nuclear overhauser effect distance restraints applied to tendamistat

1990 • 279 citations

An Effective Solvation Term Based on Atomic Occupancies for Use in Protein Simulations

1993 • 264 citations

Time-dependent distance restraints in molecular dynamics simulations

1989 • 263 citations

Empirical solvation models can be used to differentiate native from near‐native conformations of bovine pancreatic trypsin inhibitor

1991 • 185 citations

A united-residue force field for off-lattice protein-structure simulations. II. Parameterization of short-range interactions and determination of weights of energy terms by Z-score optimization

1997 • 185 citations

Conformational Energy Calculations on Polypeptides and Proteins

1994 • 181 citations

Two-dimensional NMR exchange spectroscopy. Quantitative treatment of multisite exchanging systems

1986 • 177 citations

Two-dimensional NMR spectroscopy: Applications for chemists and biochemists

1987 • 166 citations

On the multiple‐minima problem in the conformational analysis of polypeptides. II. An electrostatically driven Monte Carlo method—tests on poly(<scp>L</scp>‐alanine)

1988 • 163 citations

NMR Analysis of Molecular Flexibility in Solution: A New Method for the Study of Complex Distributions of Rapidly Exchanging Conformations. Application to a 13-Residue Peptide with an 8-Residue Loop

1995 • 158 citations

MSEED: A program for the rapid analytical determination of accessible surface areas and their derivatives

1992 • 157 citations

Accounting for spin diffusion in the analysis of 2D NOE data

1986 • 149 citations

Multi-conformational peptide dynamics derived from NMR data: A new search algorithm and its application to antamanide

1991 • 136 citations

Two-Dimensional NMR spectroscopy: Applications for chemists and biochemists

1995 • 132 citations

Local Structure Due to an Aromatic-Amide Interaction Observed by 1H-Nuclear Magnetic Resonance Spectroscopy in Peptides Related to the N Terminus of Bovine Pancreatic Trypsin Inhibitor

1993 • 120 citations

Conformational Variability of Solution Nucelar Magnetic Resonance Structures

1995 • 117 citations

Structure refinement using time-averaged J-coupling constant restraints

1993 • 114 citations

Conformational Energy Calculations on Polypeptides and Proteins

1992 • 106 citations

Model for the conformational analysis of hydrated peptides. Effect of hydration on the conformational stability of the terminally blocked residues of the 20 naturally occurring amino acids

1979 • 103 citations

Studies on peptides. CLV. Evaluation of trimethylsilyl bromide as a hard-acid deprotecting reagent in peptide synthesis.

1987 • 95 citations

Calculation of protein conformation by global optimization of a potential energy function

1999 • 89 citations

Conformational backbone dynamics of the cyclic decapeptide antamanide. Application of a new multiconformational search algorithm based on NMR data

1993 • 88 citations

Minimization of tryptophan alkylation following 9-fluorenylmethoxycarbonyl solid-phase peptide synthesis

1993 • 88 citations

Coupling Between Folding and Ionization Equilibria: Effects of pH on the Conformational Preferences of Polypeptides

1996 • 87 citations

Probability assessment of conformational ensembles: sugar repuckering in a DNA duplex in solution

1995 • 72 citations

Structure and dynamics of synthetic O-glycosylated cyclopeptide in solution determined by NMR spectroscopy and MD calculations

1992 • 71 citations

The multiple-minima problem in the conformational analysis of polypeptides. III. An Electrostatically Driven Monte Carlo Method: Tests on enkephalin

1989 • 70 citations

Time- and ensemble-averaged direct NOE restraints

1994 • 67 citations

Exploration of the conformational space of oxytocin and arginine-vasopressin using the electrostatically driven Monte Carlo and molecular dynamics methods

1998 • 65 citations

Elucidation of solution structures by conformer population analysis of NOE data

1991 • 53 citations

New developments of the electrostatically driven monte carlo method: Test on the membrane-bound portion of melittin

1998 • 53 citations

Conformations of the dermenkephalin backbone in dimethyl sulfoxide solution by a new approach to the solution conformations of flexible peptides

1993 • 53 citations

Quantitative analysis of nuclear overhauser effects

1985 • 52 citations

On the multiple‐minima problem in the conformational analysis of polypeptides. IV. Application of the electrostatically driven monte carlo method to the 20‐residue membrane‐bound portion of melittin

1990 • 52 citations

Cyclopentapeptides as Flexible Conformational Templates

2000 • 51 citations

An efficient, differentiable hydration potential for peptides and proteins

1996 • 50 citations

Direct NOE refinement of biomolecular structures using 2D NMR data

1991 • 39 citations

A potential function for protein folding

1991 • 36 citations

Maximum entropy approach to the determination of solution conformation of flexible polypeptides by global conformational analysis and NMR spectroscopy--application to DNS1-c-[D-A2,bu2,Trp4,Leu5]enkephalin and DNS1-c-[D-A2bu2,Trp4,D-Leu5]enkephalin.

1999 • 36 citations

Free energy based populations of interconverting microstates of a cyclic peptide lead to the experimental NMR data

1999 • 29 citations

FINGAR: A new genetic algorithm-based method for fitting NMR data

1996 • 28 citations

Multiconformational Analysis of Solution NOE Data for the Ac-(L)Proline-(D)Alanine-NHMe Dipeptide in a Nonprotic Solvent

1995 • 27 citations

Determination of the Stable Microstates of a Peptide from NOE Distance Constraints and Optimization of Atomic Solvation Parameters

1998 • 25 citations

New conformational search method based on local torsional deformations for cyclic molecules, loops in proteins, and dense polymer systems

1996 • 24 citations

Efficiency of the Local Torsional Deformations Method for Identifying the Stable Structures of Cyclic Molecules

1997 • 23 citations

Implementation of the ECEPP algorithm, the Monte Carlo minimization method, and the electrostatically driven Monte Carlo method on the Kendall square research KSR1 computer

1995 • 23 citations

The Space Structure of a Conformationally Labile Oligopeptide in Solution: Angiotensin

1987 • 23 citations

Dynamic space structure of the Leu-enkephalin molecule in DMSO solution

1989 • 22 citations

Distributed torsion angle grid search in high dimensions: a systematic approach to NMR structure determination.

1998 • 22 citations

Ab initio prediction of the solution structures and populations of a cyclic pentapeptide in DMSO based on an implicit solvation model

2000 • 21 citations

The Electrostatically Driven Monte Carlo method: Application to conformational analysis of decaglycine

1991 • 21 citations

A model for hydration of peptides and its application to the conformational analysis of terminally blocked amino acids and dipeptides

1978 • 20 citations

Conformational analysis of β-methyl-para-nitrophenylalanine stereoisomers of cyclo[D-Pen2, D-Pen5]enkephalin by NMR spectroscopy and conformational energy calculations

1998 • 19 citations

Conformation of a biologically active C‐terminal hexapeptide analog of the pheromone biosynthesis activating neuropeptide by NMR spectroscopy

1994 • 15 citations

Determination of cyclopeptide conformations in solution using NMR data and conformational energy calculations

1988 • 14 citations

Design and Comprehensive Conformational Studies of Tyr¹-cyclo(<scp>d</scp>-Pen²-Gly³-Phe⁴-<scp>l</scp>-3-Mpt⁵) and Tyr¹-cyclo(<scp>d</scp>-Pen²-Gly³-Phe⁴-<scp>d</scp>-3-Mpt⁵): Novel Conformationally Constrained Opioid Peptides

1996 • 14 citations

SESAME: A least-squares approach to the evaluation of protein structures computed from NMR data

1993 • 13 citations

Automated detection of problem restraints in NMR data sets using the FINGAR genetic algorithm method.

1999 • 13 citations

Conformational analysis of a novel cyclic enkephalin analogue using NMR and EDMC calculations.

1999 • 12 citations

Novel Procedure for Developing Implicit Solvation Models for Peptides and Proteins

1997 • 12 citations

Rationalizing nuclear overhauser effect data for compounds adopting multiple‐solution conformations

1994 • 12 citations

An assessment of the accuracy of the RRIGS hydration potential: Comparison to solutions of the Poisson-Boltzmann equation

1997 • 6 citations

Computer modeling of the solution conformation of cyclic enkephalins

1998 • 5 citations

A Comparison of Solution Conformations of Scyliorhinin I and Its Analogue with N-Methyl-L-phenylalanine in Position 7

2000 • 2 citations

Properties and radiation resistance of aromatic polymer-based polyblends

1999 • 2 citations

CYCLIC ANALOGUES OF PROLINE-RICH PROTEIN FRAGMENTS. PART II : CONFORMATIONAL STUDIES USING NMR SPECTROSCOPY AND THEORETICAL CONFORMATIONAL ANALYSIS

1999 • 1 citations