Hybrid Quantum and Molecular Mechanical Simulations: An Alternative Avenue to Solvent Effects in Organic Chemistry

Comparison of simple potential functions for simulating liquid water

1983 • 37,746 citations

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

1983 • 14,615 citations

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

1985 • 12,977 citations

Density-functional theory of atoms and molecules

1989 • 12,968 citations

A Second Generation Force Field for the Simulation of Proteins, Nucleic Acids, and Organic Molecules

1995 • 12,826 citations

Solvents and Solvent Effects in Organic Chemistry

2002 • 5,694 citations

Molecular Interactions in Solution: An Overview of Methods Based on Continuous Distributions of the Solvent

1994 • 5,327 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

Theoretical studies of enzymic reactions: Dielectric, electrostatic and steric stabilization of the carbonium ion in the reaction of lysozyme

1976 • 4,264 citations

Optimization of parameters for semiempirical methods II. Applications

1989 • 3,681 citations

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

1954 • 2,894 citations

Modern quantum chemistry

1966 • 2,558 citations

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

1990 • 2,379 citations

Free energy calculations: Applications to chemical and biochemical phenomena

1993 • 2,045 citations

Density matrix averaged atomic natural orbital (ANO) basis sets for correlated molecular wave functions

1990 • 1,918 citations

Hydrophobic acceleration of Diels-Alder reactions

1980 • 1,457 citations

Dynamics of Proteins and Nucleic Acids

1987 • 1,222 citations

Computer Modeling of Chemical Reactions in Enzymes and Solutions

1991 • 1,129 citations

Solvation thermodynamics of nonionic solutes

1984 • 958 citations

Affinities of amino acid side chains for solvent water

1981 • 846 citations

Simulation of enzyme reactions using valence bond force fields and other hybrid quantum/classical approaches

1993 • 801 citations

Frozen density functional approach for ab initio calculations of solvated molecules

1993 • 760 citations

Calculation of ground and excited state potential surfaces of conjugated molecules. I. Formulation and parametrization

1972 • 736 citations

Energy functions for peptides and proteins. I. Derivation of a consistent force field including the hydrogen bond from amide crystals

1974 • 662 citations

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

1992 • 569 citations

Solvent Effects in Organic Spectra: Dipole Forces and the Franck–Condon Principle

1954 • 455 citations

Physical organic Chemistry

1987 • 382 citations

AM1-SM2 and PM3-SM3 parameterized SCF solvation models for free energies in aqueous solution

1992 • 326 citations

Amides. 3. Experimental and Theoretical Studies of the Effect of the Medium on the Rotational Barriers for N,N-Dimethylformamide and N,N-Dimethylacetamide

1995 • 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

Simulation of free energy relationships and dynamics of SN2 reactions in aqueous solution

1988 • 291 citations

Excited States of the Bacteriochlorophyll b Dimer of Rhodopseudomonas viridis: A QM/MM Study of the Photosynthetic Reaction Center That Includes MM Polarization

1995 • 290 citations

Theoretical studies of medium effects on conformational equilibria

1983 • 221 citations

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

1992 • 206 citations

Modeling the Hydrogen Bond

1994 • 197 citations

Microscopic calculations of solvent effects on absorption spectra of conjugated molecules

1991 • 197 citations

Effects of hydration on the Claisen rearrangement of allyl vinyl ether from computer simulations

1992 • 184 citations

The Nature of K+/Crown Ether Interactions: A Hybrid Quantum Mechanical-Molecular Mechanical Study

1994 • 184 citations

A Polarizable Intermolecular Potential Function for Simulation of Liquid Alcohols

1995 • 170 citations

Solvent-Shift Effects on Electronic Spectra and Excited-State Dipole Moments and Polarizabilities

1973 • 169 citations

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

1972 • 166 citations

Optimization of the Lennard-Jones parameters for a combinedab initio quantum mechanical and molecular mechanical potential using the 3-21G basis set

1996 • 152 citations

Physical organic chemistry of benzisoxazoles. III. Mechanism and the effects of solvents on rates of decarboxylation of benzisoxazole-3-carboxylic acids

1975 • 150 citations

Dyanmics of organic reactions

1973 • 147 citations

Calculation of solvation free energies using a density functional/molecular dynamics coupled potential

1993 • 139 citations

Analysis of solvent effects on the Menshutkin reaction

1991 • 135 citations

Solvent effects on optical absorption spectra: the 1A1 .fwdarw. 1A2 transition of formaldehyde in water

1989 • 134 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

A two-dimensional energy surface for a type II SN2 reaction in aqueous solution

1993 • 114 citations

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

1993 • 109 citations

Diels-Alder reactions in water: Enforced hydrophobic interaction and hydrogen bonding

1995 • 107 citations

Structure and Reactivity in Aqueous Solution

1994 • 107 citations

Monte Carlo Quantum Mechanical-Configuration Interaction and Molecular Mechanics Simulation of Solvent Effects on the n .fwdarw. .pi.* Blue Shift of Acetone

1994 • 105 citations

A theoretical examination of solvatochromism and solute-solvent structuring in simple alkyl carbonyl compounds. Simulations using statistical mechanical free energy perturbation methods

1990 • 103 citations

A combined density functional and molecular dynamics simulation of a quantum water molecule in aqueous solution

1994 • 98 citations

Investigation of solvent effects on pericyclic reactions by computer simulations

1994 • 98 citations

What causes aqueous acceleration of the Claisen rearrangement?

1992 • 90 citations

A priori computation of a solvent-enhanced SN2 reaction profile in water: the Menshutkin reaction

1991 • 88 citations

Calculation of Dispersion Energy Shifts in Molecular Electronic Spectra

1994 • 87 citations

Acidity of (Z)- and (E)-methyl acetates: relationship to Meldrum's acid

1988 • 82 citations

Combined QM/MM Simulation Study of the Claisen Rearrangement of Allyl Vinyl Ether in Aqueous Solution

1994 • 80 citations

The o-Claisen rearrangement. VIII. Solvent effects

1970 • 76 citations

Aqueous basicity of the carboxylate lone pairs and the carbon-oxygen barrier in acetic acid: a combined quantum and statistical mechanical study

1992 • 70 citations

An Automated Procedure for Simulating Chemical Reactions in Solution. Application to the Decarboxylation of 3-Carboxybenzisoxazole in Water

1995 • 69 citations

Polarization of the nucleic acid bases in aqueous solution

1992 • 66 citations

The nature of enzyme catalysis in trypsin.

1986 • 63 citations

The kinetic effects of water and of cyclodextrins on Diels–Alder reactions. Host–guest chemistry. Part 18

1989 • 61 citations

Quantitative Antihydrophobic Effects as Probes for Transition State Structures. 2. Diels-Alder Reactions

1995 • 58 citations

Hybrid Quantum Mechanical/Molecular Mechanical Force Field Development for Large Flexible Molecules: A Molecular Dynamics Study of 18-Crown-6

1995 • 56 citations

The nature of cation-pi binding: interactions between tetramethylammonium ion and benzene in aqueous solution

1993 • 53 citations

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

1984 • 53 citations

Transition Structure and Substituent Effects on Aqueous Acceleration of the Claisen Rearrangement

1995 • 49 citations

Comparison of the hybrid AM1/TIP3P and the OPLS functions through Monte Carlo simulations of acetic acid in water

1992 • 47 citations

Theoretical assessments of the basicity and nucleophilicity of carboxylate syn and anti lone pairs

1989 • 45 citations

Potential of Mean Force Calculations on the SN1 Fragmentation of tert-Butyl Chloride

1995 • 44 citations

The polarization contribution to the free energy of hydration

1995 • 44 citations

The hydration and solvent polarization effects of nucleotide bases

1994 • 42 citations

Generalized self-consistent reaction field theory in a multicenter-multipole ab-initio LCGO framework. I. Electronic properties of the water molecule in a Monte Carlo sample of liquid water molecules studied with standard basis sets

1990 • 38 citations

Self‐consistent reaction field computation of the reactive characteristics of DNA bases in water

1993 • 38 citations

Solvation Modeling in Aqueous and Nonaqueous Solvents

1994 • 36 citations

Determination of Atomic Charges Including solvation and Conformational Effects

1994 • 33 citations

A Quantum Mechanical and Statistical Mechanical Exploration of the Thermal Decarboxylation of Kemp's Other Acid (Benzisoxazole-3-carboxylic Acid). The Influence of Solvation on the Transition State Geometries and Kinetic Isotope Effects of a Reaction with an Awesome Solvent Effect

1995 • 31 citations

Hydration free energies of nucleic acid bases using an ab initio continuum model

1993 • 29 citations

Polarization Effects on the Tautomeric Equilibria of 2- and 4-Hydroxypyridine in Aqueous and Organic Solution

1994 • 28 citations

Combined molecular mechanical and quantum mechanical potential study of a nucleophilic addition reaction in solution

1994 • 27 citations

Kinetic effect of a syn-oriented carboxylate on a proximate imidazole in catalysis: a model for the histidine-aspartate couple in enzymes

1990 • 25 citations

Kinetic Studies of Bimolecular Nucleophilic Substitution. VIII. The Effect of Hydroxylic Solvents on the Nucleophilicity of Aliphatic Amines in the Menschutkin Reaction

1967 • 18 citations

Relative basicities of carboxylate lone pairs in aqueous solution

1993 • 17 citations

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

1994 • 15 citations

Intramolecular nucleophilic displacement reactions at carboxy oxygen

1991 • 10 citations