The OPLS [optimized potentials for liquid simulations] potential functions for proteins, energy minimizations for crystals of cyclic peptides and crambin

Comparison of simple potential functions for simulating liquid water

1983 • 37,746 citations

A Simplex Method for Function Minimization

1965 • 27,535 citations

Interaction Models for Water in Relation to Protein Hydration

1981 • 5,479 citations

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

1984 • 4,553 citations

Conformational analysis. 130. MM2. A hydrocarbon force field utilizing V1 and V2 torsional terms

1977 • 3,502 citations

An all atom force field for simulations of proteins and nucleic acids

1986 • 3,388 citations

Optimized intermolecular potential functions for liquid hydrocarbons

1984 • 2,198 citations

Quantum and statistical mechanical studies of liquids. 10. Transferable intermolecular potential functions for water, alcohols, and ethers. Application to liquid water

1981 • 1,210 citations

Optimized intermolecular potential functions for liquid alcohols

1986 • 1,125 citations

Temperature and size dependence for Monte Carlo simulations of TIP4P water

1985 • 764 citations

Monte Carlo simulation of differences in free energies of hydration

1985 • 720 citations

The Concept of Strain in Organic Chemistry

1986 • 628 citations

Structure of the hydrophobic protein crambin determined directly from the anomalous scattering of sulphur

1981 • 621 citations

Hydration of macromolecules. III. Hydration of polypeptides

1971 • 442 citations

Multibond reactions cannot normally be synchronous

1984 • 371 citations

Optimized intermolecular potential functions for amides and peptides. Structure and properties of liquid amides

1985 • 359 citations

Water structure of a hydrophobic protein at atomic resolution: Pentagon rings of water molecules in crystals of crambin

1984 • 333 citations

Monte Carlo simulations of the hydration of ammonium and carboxylate ions

1986 • 304 citations

Computed conformational states of the 20 naturally occurring amino acid residues and of the prototype residue α-aminobutyric acid

1983 • 222 citations

Optimized intermolecular potential functions for amides and peptides. Hydration of amides

1985 • 221 citations

Energy parameters in polypeptides. 8. Empirical potential energy algorithm for the conformational analysis of large molecules

1978 • 182 citations

Monte Carlo simulations of alkanes in water: hydration numbers and the hydrophobic effect

1985 • 177 citations

Intermolecular potential functions and Monte Carlo simulations for liquid sulfur compounds

1986 • 147 citations

Ab initio studies of molecular geometries. 27. Optimized molecular structures and conformational analysis of N.alpha.-acetyl-N-methylalaninamide and comparison with peptide crystal data and empirical calculations

1983 • 146 citations

Rotational isomerism. XI. Raman spectra of n-butane, 2-methylbutane, and 2, 3-dimethylbutane

1974 • 129 citations

Ab initio study of structures and binding energies for anion-water complexes

1986 • 125 citations

Electron Diffraction Investigation on the Molecular Structure of n-Butane

1959 • 117 citations

Monte Carlo simulation of n-butane in water. Conformational evidence for the hydrophobic effect

1982 • 115 citations

A b i n i t i o studies of structural features not easily amenable to experiment. 23. Molecular structures and conformational analysis of the dipeptide N-acetyl-N′-methyl glycyl amide and the significance of local geometries for peptide structures

1982 • 111 citations

Low-frequency Raman spectrum and asymmetric potential function for internal rotation of gaseous n-butane

1980 • 106 citations

An empirical examination of potential-energy minimization using the well-determined structure of the protein crambin

1986 • 102 citations

Aromaticity-Based Theory of Pericyclic Reactions

1978 • 96 citations

Molecular orbital calculations on the conformation of polypeptides and proteins

1970 • 93 citations

Crystal structure and conformation of cyclo-(glycylprolylglycyl-D-alanylprolyl) containing 4 .fwdarw. 1 and 3 .fwdarw. 1 intramolecular hydrogen bonds

1978 • 89 citations

Rotational potential surface for alkanes: Basis set and electron correlation effects on the conformations of n-butane

1984 • 85 citations

Bicyclo[1.1.0]butane Chemistry. I. The Synthesis and Reactions of 3-Methylbicyclo[1.1.0]butanecarbonitriles

1966 • 82 citations

Conformational transitions and geometry differences between low‐energy conformers of N‐acetyl‐N′‐methyl alanineamide: An ab initio study at the 4‐21G level with gradient relaxed geometries

1984 • 76 citations

Conformation and crystal structure of the cyclic polypeptide [Gly-Gly-D-Ala-D-Ala-Gly-Gly] .3H2O

1970 • 73 citations

The steric course of the thermal rearrangements of methylbicyclobutanes

1968 • 64 citations

Molecular Structure and Conformation of Ethyl Methyl Ether as Studied by Gas Electron Diffraction

1978 • 63 citations

An appraisal of molecular force fields for the representation of polypeptides

1984 • 61 citations

Experimental determination of the t r a n s–g a u c h e energy difference of gaseous n-pentane and diethyl ether

1986 • 60 citations

Energy Difference between Rotational Isomers of Methyl Ethyl Ether

1968 • 60 citations

Structures and properties of organic liquids: n-alkyl ethers and their conformational equilibriums

1981 • 54 citations

Local geometry maps and conformational transitions between low-energy conformers of N-acetyl-N′-methyl glycine amide: An ab initio study at the 4–21g level with gradient relaxed geometries

1985 • 53 citations

Formation and Thermal Decomposition of Bicyclo[1.1.0]butane-2-exo-d₁¹

1966 • 40 citations

Conformation and crystal structures of two cycloisomeric hexapeptides: cyclo-(L-alanyl-L-alanylglycylglycyl-L-alanylglycyl) monohydrate (I) and cyclo-(L-alanyl-L-alanylglycyl-L-alanylglycylglycyl) dihydrate (II)

1978 • 39 citations

Crystal structure and molecular conformation of the cyclic hexapeptide cyclo-(Gly-L-Pro-Gly)2

1979 • 35 citations

MINDO/3 study of thermolysis of bicyclobutane. Allowed and stereoselective reaction that is not concerted

1975 • 25 citations

Application of the principle of least motion to organic reactions. 4. More complex molecular rearrangements

1976 • 24 citations

¹H NMR characterization of two crambin species

1987 • 22 citations

Orbital symmetry and the benzene .dblarw. benzvalene interconversion

1977 • 17 citations

Acetylglycine-N-methylamide

1974 • 16 citations

Ab initio calculations of the rotational potential functions for propanol and ethyl methyl ether

1980 • 15 citations