The DOI matches its Crossref record; 58 of the 58 references it cites were found in a registry or an index.
Large local energy fluctuations in water. II. Cooperative motions and fluctuations
Abstract
Large local energy fluctuations in liquid water and their physical origin are investigated by using classical molecular dynamics (MD) calculation and quenching techniques. Performing a trajectory calculation of 100 ps, it is found that large rotational motions of individual water molecules, which are always associated with potential energy destabilization of 10–20 kcal/mol, occur once in about 10 ps. The stabilization and destabilization of the individual water molecules are induced by cooperative motions. In order to analyze these cooperative motions in the liquid water, the water structures are quenched to their local minima (called the inherent structures). Comparing the inherent structures successively visited by the system, it is found that collective motions of about 10–40 molecules localized in space occur in unstable regions. The potential energy fluctuation of an individual molecule can reach up to 15 kcal/mol even in the inherent structures. The strong potential energy correlation among neighboring molecules indicates these cooperative motions cause the ‘‘flip–flop’’-type energy exchanges; as a molecule is stabilized, another is to be unstabilized and vice versa. A flip-flop motion does not involve a (large) energy barrier but causes large energy fluctuations of the individual molecules. A large portion of potential energy fluctuations of the individual water molecules is accounted for as the superposition of fluctuations in the inherent structures and those in the normal modes build upon these structures.
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“However, the intrinsic protein energy fluctuation coupled with the local energy fluctuations in water with a range of 10 to 20 kcal/mol,93–94 is enough to perturb a well folded protein to a vast number of states.”
From Protein Ensembles: How Does Nature Harness Thermodynamic Fluctuations for Life? The Diverse Functional Roles of Conformational Ensembles in the Cell (2016) · cites this paper as [93]
In the citing paper
“However, the intrinsic protein energy fluctuation coupled with the local energy fluctuations in water with a range of 10 to 20 kcal/mol,93–94 is enough to perturb a well folded protein to a vast number of states.”
From Protein Ensembles: How Does Nature Harness Thermodynamic Fluctuations for Life? The Diverse Functional Roles of Conformational Ensembles in the Cell (2016) · cites this paper as [94]
Citations
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Molecular dynamics simulation of the ice nucleation and growth process leading to water freezing
Matsumoto, M., Saito, S., & Ohmine, I. (2002) · Nature · doi:10.1038/416409a · Cited by 964
Self-citationThe dielectric relaxation of water between 0°C and 35°C
Buchner, R., Barthel, J. M. G., & Stauber, J. (1999) · Chemical Physics Letters · doi:10.1016/s0009-2614(99)00455-8 · Cited by 612
Third-order nonlinear time domain probes of solvation dynamics
Joo, T., Jia, Y., Yu, J.-Y., Lang, M. J., & Fleming, G. R. (1996) · The Journal of Chemical Physics · doi:10.1063/1.471276 · Cited by 485
Inherent Structure Entropy of Supercooled Liquids
Sciortino, F., Kob, W., & Tartaglia, P. (1999) · Physical Review Letters · doi:10.1103/physrevlett.83.3214 · Cited by 454
Wei, G., Xi, W., Nussinov, R., & Ma, B. (2016) · Chemical Reviews · doi:10.1021/acs.chemrev.5b00562 · Cited by 436
Metadata
- Authors
- Ohmine, I., Tanaka, H., & Wolynes, P. G.
- Affiliations
- Institute for Molecular Science (JP)
- Kyoto University (JP)
- University of Illinois Urbana-Champaign (US)
- Venue
- The Journal of Chemical Physics
- Publisher
- AIP Publishing
- Published
- 1988-11-01
- Volume
- 89
- Issue
- 9
- Pages
- 5852-5860
- ISSN
- 0021-9606 (ISSN-L)
- 1089-7690
- OpenAlex
- W1976062239
- Cited by
- 216
- References
- 58
- Citations by year
- 2026: 4 · 2025: 3 · 2024: 2 · 2023: 3 · 2022: 2 · 2021: 4 · 2020: 3 · 2019: 3 · 2018: 3 · 2017: 3 · 2016: 6 · 2015: 3 · 2014: 3 · 2013: 1 · 2012: 3
- FWCI
- 5.22
- Type
- journal article
- Language
- en
- Open access
- closed
- Locations
- The Journal of Chemical Physics (publishedVersion)
- Funders
- University of Illinois at Urbana-Champaign
- Topics
- Physical Sciences › Materials Science › Materials Chemistry › Material Dynamics and Properties
- Physical Sciences › Physics and Astronomy › Atomic and Molecular Physics, and Optics › Spectroscopy and Quantum Chemical Studies
- Physical Sciences › Chemistry › Physical and Theoretical Chemistry › nanoparticles nucleation surface interactions
- Keywords
- liquid water, cooperative motion, inherent structures, collective molecular motion, normal modes
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