Development and Validation of Quantum Mechanically Derived Force-Fields: Thermodynamic, Structural, and Vibrational Properties of Aromatic Heterocycles-Reference-Cited by-同舟云学术

Development and Validation of Quantum Mechanically Derived Force-Fields: Thermodynamic, Structural, and Vibrational Properties of Aromatic Heterocycles

Published:2018-07-24 Issue:9 Volume:14 Page:4884-4900
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Greff da Silveira Leandro¹,Jacobs Matheus¹²³,Prampolini Giacomo⁴^ORCID,Livotto Paolo Roberto¹,Cacelli Ivo⁴⁵

Affiliation:

1. Instituto de Química, Universidade Federal do Rio Grande do Sul, Avenida Bento Gonçalves 9500, CEP 91501-970 Porto, Alegre, Brazil

2. Institut für Physik, Humboldt-Universität zu Berlin, Newtonstrasse 15, 12489, Berlin, Germany

3. IRIS Adelrshof, Humboldt-Universität zu Berlin, Zum Großen Windkanal 6, 12489, Berlin, Germany

4. Istituto di Chimica dei Composti OrganoMetallici (ICCOM-CNR), Area della Ricerca, via G. Moruzzi 1, I-56124 Pisa, Italy

5. Dipartimento di Chimica e Chimica Industriale, Università di Pisa, Via G. Moruzzi 13, I-56124 Pisa, Italy

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry,Computer Science Applications

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.8b00218

Reference111 articles.

1. Potential energy functions for atomic-level simulations of water and organic and biomolecular systems

2. Force Field Benchmark of Organic Liquids: Density, Enthalpy of Vaporization, Heat Capacities, Surface Tension, Isothermal Compressibility, Volumetric Expansion Coefficient, and Dielectric Constant

3. Molecular dynamics simulations of a new branched antimicrobial peptide: A comparison of force fields

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