An Efficient Method for Calculating Atomic Charges of Peptides and Proteins from Electronic Populations-Reference-Cited by-同舟云学术

An Efficient Method for Calculating Atomic Charges of Peptides and Proteins from Electronic Populations

Published:2008-04-10 Issue:17 Volume:112 Page:5470-5478
ISSN:1520-6106
Container-title:The Journal of Physical Chemistry B
language:en
Short-container-title:J. Phys. Chem. B

Author:

Kang Young Kee¹,Scheraga Harold A.¹

Affiliation:

1. Department of Chemistry, Chungbuk National University, Cheongju, Chungbuk 361-763, Republic of Korea, and Baker Laboratory of Chemistry and Chemical Biology, Cornell University, Ithaca, New York 14853-1301

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/jp711484f

Reference62 articles.

1. Energy parameters in polypeptides. VII. Geometric parameters, partial atomic charges, nonbonded interactions, hydrogen bond interactions, and intrinsic torsional potentials for the naturally occurring amino acids

2. Energy parameters in polypeptides. 9. Updating of geometrical parameters, nonbonded interactions, and hydrogen bond interactions for the naturally occurring amino acids

3. Energy parameters in polypeptides. 10. Improved geometrical parameters and nonbonded interactions for use in the ECEPP/3 algorithm, with application to proline-containing peptides

4. CHARMM: A program for macromolecular energy, minimization, and dynamics calculations

5. All-Atom Empirical Potential for Molecular Modeling and Dynamics Studies of Proteins

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