Origin of the solvent effects on the barrier to amide isomerization from the combined QM/MM Monte Carlo simulations

Comparison of simple potential functions for simulating liquid water

1983 • 37,746 citations

Development and use of quantum mechanical molecular models. 76. AM1: a new general purpose quantum mechanical molecular model

1985 • 12,977 citations

Electronic Population Analysis on LCAO–MO Molecular Wave Functions. I

1955 • 10,259 citations

Ab initio molecular orbital theory

1976 • 7,942 citations

Solvents and Solvent Effects in Organic Chemistry

2002 • 5,694 citations

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

1988 • 4,676 citations

Ab initio molecular orbital theory

1987 • 4,618 citations

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

1984 • 4,553 citations

Solvents and Solvent Effects in Organic Chemistry

2010 • 4,106 citations

High-Temperature Equation of State by a Perturbation Method. I. Nonpolar Gases

1954 • 2,894 citations

A combined quantum mechanical and molecular mechanical potential for molecular dynamics simulations

1990 • 2,379 citations

Computer Modeling of Chemical Reactions in Enzymes and Solutions

1991 • 1,129 citations

Consideration of the possibility that the slow step in protein denaturation reactions is due to cis-trans isomerism of proline residues

1975 • 1,108 citations

Quantum chemistry program exchange

1987 • 1,001 citations

Monte Carlo simulation of differences in free energies of hydration

1985 • 720 citations

A Priori Evaluation of Aqueous Polarization Effects through Monte Carlo QM-MM Simulations

1992 • 569 citations

Relative partition coefficients for organic solutes from fluid simulations

1990 • 512 citations

Barriers to rotation adjacent to double bonds. 3. The carbon-oxygen barrier in formic acid, methyl formate, acetic acid, and methyl acetate. The origin of ester and amide resonance

1987 • 445 citations

The mechanism of protein folding. Implications of in vitro refolding models for de novo protein folding and translocation in the cell

1990 • 372 citations

Evaluation of the dispersion contribution to the solvation energy. A simple computational model in the continuum approximation

1989 • 343 citations

Microscopic models for quantum mechanical calculations of chemical processes in solutions: LD/AMPAC and SCAAS/AMPAC calculations of solvation energies

1992 • 309 citations

Free energy perturbation method for chemical reactions in the condensed phase: a dynamic approach based on a combined quantum and molecular mechanics potential

1987 • 307 citations

Computer simulation and analysis of the reaction pathway of triosephosphate isomerase

1991 • 265 citations

Resonance interactions in acyclic systems. 3. Formamide internal rotation revisited. Charge and energy redistribution along the C-N bond rotational pathway

1992 • 231 citations

Absolute free energy of solvation from Monte Carlo simulations using combined quantum and molecular mechanical potentials

1992 • 206 citations

Barrier to internal rotation in amides. IV. N,N-Dimethylamides. Substituent and solvent effects

1972 • 166 citations

Solvent effects on the barrier to isomerization for a tertiary amide from ab initio and Monte Carlo calculations

1992 • 133 citations

Induced dipole moment and atomic charges based on average electrostatic potentials in aqueous solution

1993 • 123 citations

Substrate specificity for the human rotamase FKBP: a view of FK506 and rapamycin as leucine-(twisted amide)-proline mimics

1990 • 123 citations

Potential of mean force for the isomerization of DMF in aqueous solution: a Monte Carlo QM/MM simulation study

1993 • 109 citations

Mechanistic studies of enzymic and nonenzymic prolyl cis-trans isomerization

1992 • 83 citations

The barrier to internal rotation in monosubstituted amides

1971 • 79 citations

Intramolecular catalysis of a proline isomerization reaction in the folding of dihydrofolate reductase

1992 • 75 citations

The nature of enzyme catalysis in trypsin.

1986 • 63 citations

Rotation barriers of amides in the gas phase

1983 • 57 citations

Nuclear Magnetic Resonance Studies of Multi-site Chemical Exchange. III. Hindered Rotation in Dimethylacetamide, Dimethyl Trifluoro-acetamide, and Dimethyl Benzamide

1971 • 56 citations

Gas-phase carbon-13 NMR spectra and exchange kinetics of N,N-dimethylformamide

1984 • 53 citations

Gas-phase nuclear magnetic resonance investigation of chemical exchange in N,N-dimethylacetamide. Medium effects on kinetic parameters

1984 • 48 citations

A combined quantum mechanical/molecular mechanical model of the potential energy surface of ester hydrolysis by the enzyme phospholipase A2

1991 • 47 citations

Basis set and electron correlation effects on the internal rotational barrier heights of formamide and acetamide

1991 • 27 citations