David M Rogers
Overview
Explore the profile of David M Rogers including associated specialties, affiliations and a list of published articles.
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49
Citations
740
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Recent Articles
11.
Delgado J, Duro N, Rogers D, Tkatchenko A, Pandit S, Varma S
Proteins
. 2021 Apr;
89(9):1134-1144.
PMID: 33864655
Severe acute respiratory syndrome coronavirus-2 (SARS-CoV-2) has caused substantially more infections, deaths, and economic disruptions than the 2002-2003 SARS-CoV. The key to understanding SARS-CoV-2's higher infectivity lies partly in its...
12.
Abrahamowicz A, Chow E, Child D, Dao A, Morrison E, Gill S, et al.
Neurol Neuroimmunol Neuroinflamm
. 2021 Feb;
8(3).
PMID: 33602716
No abstract available.
13.
Segatta F, Rogers D, Dyer N, Guest E, Li Z, Do H, et al.
Molecules
. 2021 Jan;
26(2).
PMID: 33451152
A fully quantitative theory of the relationship between protein conformation and optical spectroscopy would facilitate deeper insights into biophysical and simulation studies of protein dynamics and folding. In contrast to...
14.
Rogers D
Entropy (Basel)
. 2020 Dec;
22(11).
PMID: 33287010
Automated identification of protein conformational states from simulation of an ensemble of structures is a hard problem because it requires teaching a computer to recognize shapes. We adapt the naïve...
15.
Jiang L, Rogers D, Hirst J, Do H
J Chem Theory Comput
. 2020 Jul;
16(8):5150-5162.
PMID: 32649197
Utilizing a force-matching procedure, we parametrize new force fields systematically for large conjugated systems. We model both conjugated polymers and molecular crystals that contain diketopyrrolopyrrole, thiophene, and thieno[3,2-]thiophene units. These...
16.
Hanson-Heine M, Rogers D, Woodward S, Hirst J
J Phys Chem Lett
. 2020 Apr;
11(10):3769-3772.
PMID: 32320248
The synthesis of cyclacene nanobelts remains an elusive goal dating back over 60 years. These molecules represent the last unsynthesized building block of carbon nanotubes and may be useful both...
17.
Dayhoff 2nd G, Rogers D
J Phys Chem B
. 2019 May;
123(23):4976-4985.
PMID: 31082228
Many-body polarization and hydration forces can strongly affect the equilibrium structure and energetics of mixed phases. Accurately reproducing both forces presents a challenge to force field models because it requires...
18.
Stankus B, Zotev N, Rogers D, Gao Y, Odate A, Kirrander A, et al.
J Chem Phys
. 2018 Oct;
148(19):194306.
PMID: 30307219
The photodissociation dynamics of 1,4-diiodobenzene is investigated using ultrafast time-resolved photoelectron spectroscopy. Following excitation by laser pulses at 271 nm, the excited-state dynamics is probed by resonance-enhanced multiphoton ionization with...
19.
Hudson P, Boresch S, Rogers D, Woodcock H
J Chem Theory Comput
. 2018 Oct;
14(12):6327-6335.
PMID: 30300543
The calculation of free energy differences between levels of theory has numerous potential pitfalls. Chief among them is the lack of overlap, i.e., ensembles generated at one level of theory...
20.
Vanegas J, Heinrich F, Rogers D, Carson B, La Bauve S, Vernon B, et al.
Biochim Biophys Acta Biomembr
. 2018 Feb;
1860(5):1216-1230.
PMID: 29447917
The envelope (E) protein of Dengue virus rearranges to a trimeric hairpin to mediate fusion of the viral and target membranes, which is essential for infectivity. Insertion of E into...