☆ 3.8 Review

Hybrid QM/classical models: Methodological advances and new applications

CHEMICAL PHYSICS REVIEWS (2021)

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Electronic excitation energies in solution at equation of motion CCSD level within a state specific polarizable continuum model approach

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Symmetry-adapted cluster and symmetry-adapted cluster-configuration interaction method in the polarizable continuum model: Theory of the solvent effect on the electronic excitation of molecules in solution

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A smooth, nonsingular, and faithful discretization scheme for polarizable continuum models: The switching/Gaussian approach

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A variational formulation of the polarizable continuum model

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Continuous surface charge polarizable continuum models of solvation. I. General formalism

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Current Status of the AMOEBA Polarizable Force Field

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Polarizable Continuum Reaction-Field Solvation Models Affording Smooth Potential Energy Surfaces

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Coupled Cluster Calculations in Solution with the Polarizable Continuum Model of Solvation

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JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2010)

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Quantum cluster theory for the polarizable continuum model. I. The CCSD level with analytical first and second derivatives

R. Cammi

JOURNAL OF CHEMICAL PHYSICS (2009)

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A General Boundary Potential for Hybrid QM/MM Simulations of Solvated Biomolecular Systems

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JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2009)

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Polarization effects in molecular mechanical force fields

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Non covalent interactions in RNA and DNA base pairs: a quantum-mechanical study of the coupling between solvent and electronic density

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A universal approach to solvation modeling

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ACCOUNTS OF CHEMICAL RESEARCH (2008)

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Interfacing ab initio quantum mechanical method with classical Drude osillator polarizable model for molecular dynamics simulation of chemical reactions

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JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2008)

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Efficiency and Accuracy of the Generalized Solvent Boundary Potential for Hybrid QM/MM Simulations: Implementation for Semiempirical Hamiltonians

Tobias Benighaus et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2008)

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Metal-enhanced fluorescence of chlorophylls in single light-harvesting complexes

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NANO LETTERS (2008)

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Polarizable force fields: History, test cases, and prospects

Arieh Warshel et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2007)

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QM/MM studies of enzymes

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CURRENT OPINION IN CHEMICAL BIOLOGY (2007)

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Extracting effective normal modes from equilibrium dynamics at finite temperature

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JOURNAL OF CHEMICAL PHYSICS (2006)

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How enzyme dynamics helps catalyze a reaction in atomic detail: A transition path sampling study

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Quantum mechanical continuum solvation models

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Multiple-steering QM-MM calculation of the free energy profile in chorismate mutase

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Enzymatic hydroxylation in p-hydroxybenzoate hydroxylase:: A case study for QM/MM molecular dynamics

HM Senn et al.

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Achieving linear-scaling computational cost for the polarizable continuum model of solvation

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Molecular fractionation with conjugate caps for full quantum mechanical calculation of protein-molecule interaction energy

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Quantum mechanical/molecular mechanical free energy Simulations of the glutathione S-transferase (M1-1) reaction with phenanthrene 9,10-oxide

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Density functional theory for efficient ab initio molecular dynamics simulations in solution

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JOURNAL OF COMPUTATIONAL CHEMISTRY (2002)

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The ONIOM-PCM method: Combining the hybrid molecular orbital method and the polarizable continuum model for solvation. Application to the geometry and properties of a merocyanine in solution

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CURRENT OPINION IN STRUCTURAL BIOLOGY (2001)

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The effective fragment potential method: A QM-based MM approach to modeling environmental effects in chemistry

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Molecular dynamics study of oxygenation reactions catalysed by the enzyme p-hydroxybenzoate hydroxylase

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PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2001)

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Theoretical methods for the description of the solvent effect in biomolecular systems

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