On-the-fly adiabatically switched semiclassical initial value representation molecular dynamics for vibrational spectroscopy of biomolecules-Reference-Cited by-同舟云学术

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On-the-fly adiabatically switched semiclassical initial value representation molecular dynamics for vibrational spectroscopy of biomolecules

Published:2021-12-21 Issue:23 Volume:155 Page:234102
ISSN:0021-9606
Container-title:The Journal of Chemical Physics
language:en
Short-container-title:J. Chem. Phys.

Author:

Botti Giacomo¹^ORCID,Ceotto Michele¹^ORCID,Conte Riccardo¹^ORCID

Affiliation:

1. Dipartimento di Chimica, Università degli Studi di Milano, via Golgi 19, 20133 Milano, Italy

Funder

H2020 European Research Council

Ministero dell’Istruzione, dell’Università e della Ricerca

Istituto Nazionale Previdenza Sociale

Publisher

AIP Publishing

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

https://aip.scitation.org/doi/pdf/10.1063/5.0075220

Reference82 articles.

1. A Second Generation Force Field for the Simulation of Proteins, Nucleic Acids, and Organic Molecules J. Am. Chem. Soc. 1995, 117, 5179−5197

2. How well does a restrained electrostatic potential (RESP) model perform in calculating conformational energies of organic and biological molecules?

3. ff14SB: Improving the Accuracy of Protein Side Chain and Backbone Parameters from ff99SB

4. Optimization of the Additive CHARMM All-Atom Protein Force Field Targeting Improved Sampling of the Backbone ϕ, ψ and Side-Chain χ1 and χ2 Dihedral Angles

5. Consistent treatment of inter- and intramolecular polarization in molecular mechanics calculations

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