A DFT-Based QM-MM Approach Designed for the Treatment of Large Molecular Systems: Application to Chorismate Mutase-Reference-Cited by-同舟云学术

A DFT-Based QM-MM Approach Designed for the Treatment of Large Molecular Systems: Application to Chorismate Mutase

Published:2003-11-15 Issue:49 Volume:107 Page:13728-13736
ISSN:1520-6106
Container-title:The Journal of Physical Chemistry B
language:en
Short-container-title:J. Phys. Chem. B

Author:

Crespo Alejandro¹,Scherlis Damián A.¹,Martí Marcelo A.¹,Ordejón Pablo¹,Roitberg Adrián E.¹,Estrin Darío A.¹

Affiliation:

1. Departamento de Química Inorgánica, Analítica y Química-Física and INQUIMAE-CONICET, Facultad de Ciencias Exactas y Naturales, Universidad de Buenos Aires, Ciudad Universitaria - Pab II, C1428EHA Buenos Aires, Argentina, Institut de Ciencia de Materials de Barcelona−CSIC, Campus de la U.A.B., 08193 Bellaterra, Barcelona, Spain, and Quantum Theory Project and Department of Chemistry, University of Florida, Gainesville, Florida 32611-8435

Publisher

American Chemical Society (ACS)

Subject

Materials Chemistry,Surfaces, Coatings and Films,Physical and Theoretical Chemistry

Link

https://pubs.acs.org/doi/pdf/10.1021/jp036236h

Reference49 articles.

1. Linear Scaling Density Functional Calculations with Gaussian Orbitals

2. Fully Quantum Mechanical Description of Proteins in Solution. Combining Linear Scaling Quantum Mechanical Methodologies with the Poisson−Boltzmann Equation

3. Comparison of enzyme polarization of ligands and charge-transfer effects for dihydrofolate reductase using point-charge embeddedab initio quantum mechanical and linear-scaling semiempirical quantum mechanical methods

4. Quantum Mechanical Treatment of Biological Macromolecules in Solution Using Linear-Scaling Electronic Structure Methods

5. Active Species for the Ground-State Complex of Cytidine Deaminase: A Linear-Scaling Quantum Mechanical Investigation

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