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Cited article:

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Biomolecular electrostatics and solvation: a computational perspective

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Continuum Polarizable Force Field within the Poisson−Boltzmann Framework

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Energy Analysis of Zn Polycoordination in a Metalloprotein Environment and of the Role of a Neighboring Aromatic Residue. What Is the Impact of Polarization?

Benoit de Courcy, Jean-Philip Piquemal and Nohad Gresh
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Unravelling the Origin of Intermolecular Interactions Using Absolutely Localized Molecular Orbitals

Rustam Z. Khaliullin, Erika A. Cobar, Rohini C. Lochan, Alexis T. Bell and Martin Head-Gordon
The Journal of Physical Chemistry A 111 (36) 8753 (2007)
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Anisotropic, Polarizable Molecular Mechanics Studies of Inter- and Intramolecular Interactions and Ligand−Macromolecule Complexes. A Bottom-Up Strategy

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Prediction and Rationalization of Protein pKa Values Using QM and QM/MM Methods

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A CSOV study of the difference between HF and DFT intermolecular interaction energy values: The importance of the charge transfer contribution

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Intraprotein electrostatics derived from first principles: Divide‐and‐conquer approaches for QM/MM calculations

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A many-body model to study proteins. I. Applications to MLnm+ complexes, Mm+=Li+, Na+, K+, Mg2+, Ca2+, and Zn2+, L=H2O, CH3OH, HCONH2, n=1–6, and to small hydrogen bonded systems

Michel Masella and Philippe Cuniasse
The Journal of Chemical Physics 119 (3) 1866 (2003)
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Binding of D‐ and L‐captopril inhibitors to metallo‐β‐lactamase studied by polarizable molecular mechanics and quantum mechanics

Jens Antony, Nohad Gresh, Lars Olsen, Lars Hemmingsen, Christopher J. Schofield and Rogert Bauer
Journal of Computational Chemistry 23 (13) 1281 (2002)
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Modeling Copper(I) Complexes:  SIBFA Molecular Mechanics versus ab Initio Energetics and Geometrical Arrangements

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Structure of the First-Shell Active Site in Metallolactamase:  Effect of Water Ligands

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Many-Body Effects in Systems of Peptide Hydrogen-Bonded Networks and Their Contributions to Ligand Binding:  A Comparison of the Performances of DFT and Polarizable Molecular Mechanics

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Parallelab initio and molecular mechanics investigation of polycoordinated Zn(II) complexes with model hard and soft ligands: Variations of binding energy and of its components with number and charges of ligands

Gilles Tiraboschi, Nohad Gresh, Claude Giessner-Prettre, Lee G. Pedersen and David W. Deerfield
Journal of Computational Chemistry 21 (12) 1011 (2000)
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Are Many-Body Effects Important in Protein Folding?

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The Journal of Physical Chemistry B 104 (40) 9554 (2000)
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Joint quantum chemical and polarizable molecular mechanics investigation of formate complexes with penta- and hexahydrated Zn2+: Comparison between energetics of model bidentate, monodentate, and through-water Zn2+ binding modes and evaluation of nonadditivity effects

Gilles Tiraboschi, Bernard-Pierre Roques and Nohad Gresh
Journal of Computational Chemistry 20 (13) 1379 (1999)
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Complexes of Pentahydrated Zn2+ with Guanine, Adenine, and the Guanine−Cytosine and Adenine−Thymine Base Pairs. Structures and Energies Characterized by Polarizable Molecular Mechanics and ab Initio Calculations

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The Journal of Physical Chemistry B 103 (51) 11415 (1999)
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Theoretical Investigations of the Influence of Pressure on the Selectivity of the Michael Addition of Diphenylmethaneamine to Stereogenic Crotonates

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The Journal of Organic Chemistry 64 (13) 4725 (1999)
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Critical Role of Anisotropy for the Dimerization Energies of Two Protein−Protein Recognition Motifs: cis-N-Methylacetamide versus a β-Sheet Conformer of Alanine Dipeptide. A Joint ab Initio, Density Functional Theory, and Molecular Mechanics Investigation

Nohad Gresh, Hong Guo, Dennis R. Salahub, Bernard P. Roques and Sherif A. Kafafi
Journal of the American Chemical Society 121 (34) 7885 (1999)
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Conformational properties of a model alanyl dipeptide and of alanine-derived oligopeptides: Effects of solvation in water and in organic solvents—A combined SIBFA/continuum reaction field, ab initio self-consistent field, and density functional theory investigation

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Biopolymers 45 (6) 405 (1998)
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Model, Multiply Hydrogen-Bonded Water Oligomers (N = 3−20). How Closely Can a Separable, ab Initio-Grounded Molecular Mechanics Procedure Reproduce the Results of Supermolecule Quantum Chemical Computations?

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The Journal of Physical Chemistry A 101 (46) 8680 (1997)
https://doi.org/10.1021/jp9713423