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Garate JA, Bernardin A, Escalona Y, et al. Orientational and Folding Thermodynamics via Electric Dipole Moment Restraining. J Phys Chem B. 2019;123(12):2599-2608doi: 10.1021/acs.jpcb.8b09374.
Garate, J. A., Bernardin, A., Escalona, Y., Yanez, C., English, N. J., & Perez-Acle, T. (2019). Orientational and Folding Thermodynamics via Electric Dipole Moment Restraining. The journal of physical chemistry. B, 123(12), 2599-2608. https://doi.org/10.1021/acs.jpcb.8b09374
Garate, Jose Antonio, et al. "Orientational and Folding Thermodynamics via Electric Dipole Moment Restraining." The journal of physical chemistry. B vol. 123,12 (2019): 2599-2608. doi: https://doi.org/10.1021/acs.jpcb.8b09374
Garate JA, Bernardin A, Escalona Y, Yanez C, English NJ, Perez-Acle T. Orientational and Folding Thermodynamics via Electric Dipole Moment Restraining. J Phys Chem B. 2019 Mar 28;123(12):2599-2608. doi: 10.1021/acs.jpcb.8b09374. Epub 2019 Mar 15. PMID: 30831028.
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J Phys Chem B. 2019 Mar 28;123(12):2599-2608. doi: 10.1021/acs.jpcb.8b09374. Epub 2019 Mar 15.

Orientational and Folding Thermodynamics via Electric Dipole Moment Restraining.

The journal of physical chemistry. B

Jose Antonio Garate, Alejandro Bernardin, Yerko Escalona, Carlos Yanez, Niall J English, Tomas Perez-Acle

Affiliations

  1. Centro Interdisciplinario de Neurociencia de Valparaiso , Universidad de Valparaiso , Pasaje Harrington 287 , Playa Ancha, Valparaiso 2381850 , Chile.
  2. Computational Biology Lab , Fundacion Ciencia & Vida , Avenida Zanartu 1482, Nunoa , Santiago 7780272 , Chile.
  3. Institute for Molecular Modeling and Simulation , Muthgasse 18 , Vienna 1190 , Austria.
  4. School of Chemical and Bioprocess Engineering , University College Dublin , Belfield, Dublin 4 , Ireland.

PMID: 30831028 DOI: 10.1021/acs.jpcb.8b09374

Abstract

The projection of molecular processes onto a small set of relevant descriptors, the so-called reaction coordinates or collective variables (CVs), is a technique nowadays routinely employed by the biomolecular simulation community. In this work, we implemented two CVs to manipulate the orientation (i.e., angle) (μ⃗

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