A Regularized and Renormalized Electrostatic Coupling Hamiltonian for Hybrid Quantum-Mechanical–molecular-Mechanical Calculations

Journal of Chemical Physics - United States
doi 10.1063/1.2064907
Full Text
Abstract

Available in full text

Date
Authors
Publisher

AIP Publishing

Related search

Multiconfiguration Molecular Mechanics Based on Combined Quantum Mechanical and Molecular Mechanical Calculations

English

Ewald Mesh Method for Quantum Mechanical Calculations

Journal of Chemical Physics
MedicineTheoretical ChemistryAstronomyPhysicsPhysical
2012English

The Electrostatic Potential Profile Along a Biased Molecular Wire: A Model Quantum-Mechanical Calculation

Journal of Chemical Physics
MedicineTheoretical ChemistryAstronomyPhysicsPhysical
2003English

Fundamental Reaction Pathway for Peptide Metabolism by Proteasome: Insights From First-Principles Quantum Mechanical/Molecular Mechanical Free Energy Calculations

Journal of Physical Chemistry B
SurfacesTheoretical ChemistryMaterials ChemistryFilmsMedicineCoatingsPhysical
2013English

Density-Fragment Interaction Approach for Quantum-Mechanical/Molecular-Mechanical Calculations With Application to the Excited States of a Mg2+-Sensitive Dye

Journal of Chemical Physics
MedicineTheoretical ChemistryAstronomyPhysicsPhysical
2008English

Catalytic Mechanism of Glycosyltransferases: Hybrid Quantum Mechanical/Molecular Mechanical Study of the Inverting N-Acetylglucosaminyltransferase I

English

A Pseudobond Parametrization for Improved Electrostatics in Quantum Mechanical/Molecular Mechanical Simulations of Enzymes

Journal of Chemical Physics
MedicineTheoretical ChemistryAstronomyPhysicsPhysical
2008English

Sparse Non-Blocking Collectives in Quantum Mechanical Calculations

Lecture Notes in Computer Science
Computer ScienceTheoretical Computer Science
2008English

Nanotechnology, From Quantum Mechanical Calculations Up to Drug Delivery

International Journal of Nanomedicine
Organic ChemistryBiophysicsBiomaterialsPharmaceutical ScienceMedicineBioengineeringDrug DiscoveryNanoscienceNanotechnology
2018English

Amanote Research

Note-taking for researchers

Follow Amanote

© 2024 Amaplex Software S.P.R.L. All rights reserved.

Privacy PolicyRefund Policy