David M Rogers
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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
1.
Chaudhuri S, Rogers D, Hayes C, Inzani K, Hirst J
J Chem Inf Model
. 2024 Sep;
64(19):7687-7697.
PMID: 39265068
Myotonic dystrophy type I (DM1) is the most common form of adult muscular dystrophy and is a severe condition with no treatment currently available. Recently, small-molecule ligands have been developed...
2.
Rogers D, Do H, Hirst J
J Phys Chem B
. 2024 Jul;
128(30):7350-7361.
PMID: 39034688
We advance the quality of first-principles calculations of protein electronic circular dichroism (CD) through an amelioration of a key deficiency of a previous procedure that involved diabatization of electronic states...
3.
David G, Wibowo-Teale A, Rogers D
J Chem Phys
. 2024 Jul;
161(1).
PMID: 38949279
Magnetometer cell wall coat molecules play an important role in preserving the lifetime of pumped alkali metal atoms for use in magnetometers that are capable of measuring very small magnetic...
4.
Krumins E, Crawford L, Rogers D, Machado F, Taresco V, East M, et al.
Nat Commun
. 2024 Apr;
15(1):3137.
PMID: 38605004
Laser Sintering (LS) is a type of Additive Manufacturing (AM) exploiting laser processing of polymeric particles to produce 3D objects. Because of its ease of processability and thermo-physical properties, polyamide-12...
5.
Douaki A, Stuber A, Hengsteler J, Momotenko D, Rogers D, Rocchia W, et al.
Chem Commun (Camb)
. 2023 Nov;
59(99):14713-14716.
PMID: 37997814
Aptamer-based sensing of small molecules such as dopamine and serotonin in the brain, requires characterization of the specific aptamer sequences in solutions mimicking the environment with physiological ionic concentrations. In...
6.
Burns J, Rogers D
J Chem Inf Model
. 2023 Nov;
63(23):7330-7337.
PMID: 37988325
Quantitative structure-odor relationships are critically important for studies related to the function of olfaction. Current literature data sets contain expert-labeled molecules but lack feature data. This paper introduces QuantumScents, a...
7.
Rogers D, Agarwal R, Vermaas J, Smith M, Rajeshwar R, Cooper C, et al.
Sci Data
. 2023 Mar;
10(1):173.
PMID: 36977690
This dataset contains ligand conformations and docking scores for 1.4 billion molecules docked against 6 structural targets from SARS-CoV2, representing 5 unique proteins: MPro, NSP15, PLPro, RDRP, and the Spike...
8.
Griffiths R, Smith F, Li D, Wyatt J, Rogers D, Long J, et al.
Chemistry
. 2022 Dec;
29(16):e202202503.
PMID: 36534955
The site-selective modification of peptides and proteins facilitates the preparation of targeted therapeutic agents and tools to interrogate biochemical pathways. Among the numerous bioconjugation techniques developed to install groups of...
9.
Vermaas J, Sedova A, Baker M, Boehm S, Rogers D, Larkin J, et al.
Comput Sci Eng
. 2022 Aug;
23(1):7-16.
PMID: 35939280
The urgent search for drugs to combat SARS-CoV-2 has included the use of supercomputers. The use of general-purpose graphical processing units (GPUs), massive parallelism, and new software for high-performance computing...
10.
Gomez D, Pratt L, Rogers D, Rempe S
Molecules
. 2021 Jun;
26(11).
PMID: 34064203
With a longer-term goal of addressing the comparative behavior of the aqueous halides F-, Cl-, Br-, and I- on the basis of quasi-chemical theory (QCT), here we study structures and...