Smooth statistical torsion angle potential derived from a large conformational database via adaptive kernel density estimation improves the quality of NMR protein …
GA Bermejo, GM Clore, CD Schwieters - Protein Science, 2012 - Wiley Online Library
Statistical potentials that embody torsion angle probability densities in databases of high‐
quality X‐ray protein structures supplement the incomplete structural information of …
quality X‐ray protein structures supplement the incomplete structural information of …
High quality NMR structures: a new force field with implicit water and membrane solvation for Xplor-NIH
Y Tian, CD Schwieters, SJ Opella… - Journal of biomolecular …, 2017 - Springer
Abstract Structure determination of proteins by NMR is unique in its ability to measure
restraints, very accurately, in environments and under conditions that closely mimic those …
restraints, very accurately, in environments and under conditions that closely mimic those …
NMR screening and studies of target–ligand interactions
VI Polshakov, EA Batuev… - Russian Chemical …, 2019 - iopscience.iop.org
Nuclear magnetic resonance (NMR) spectroscopy is one of the leading biophysical methods
used in the search for and design of physiologically active compounds considered as …
used in the search for and design of physiologically active compounds considered as …
Nonracemic Antifolates Stereoselectively Recruit Alternate Cofactors and Overcome Resistance in S. aureus
S Keshipeddy, SM Reeve, AC Anderson… - Journal of the …, 2015 - ACS Publications
While antifolates such as Bactrim (trimethoprim-sulfamethoxazole; TMP-SMX) continue to
play an important role in treating community-acquired methicillin-resistant Staphylococcus …
play an important role in treating community-acquired methicillin-resistant Staphylococcus …
Distal Regions regulate dihydrofolate reductase-ligand interactions
M Goldstein, NM Goodey - Allostery: Methods and Protocols, 2021 - Springer
Protein motions play a fundamental role in enzyme catalysis and ligand binding. The
relationship between protein motion and function has been extensively investigated in the …
relationship between protein motion and function has been extensively investigated in the …
[HTML][HTML] NIMO: A Natural Product-Inspired Molecular Generative Model Based on Conditional Transformer
Natural products (NPs) have diverse biological activity and significant medicinal value. The
structural diversity of NPs is the mainstay of drug discovery. Expanding the chemical space …
structural diversity of NPs is the mainstay of drug discovery. Expanding the chemical space …
Determination of ligand binding epitope structures using polarization transfer from hyperpolarized ligands
Y Wang, C Hilty - Journal of Medicinal Chemistry, 2019 - ACS Publications
Drug discovery processes require the determination of the protein binding site structure,
which can be achieved via nuclear magnetic resonance (NMR) spectroscopy. While …
which can be achieved via nuclear magnetic resonance (NMR) spectroscopy. While …
Interaction of dihydrofolate reductase and aminoglycoside adenyltransferase enzyme from Klebsiella pneumoniae multidrug resistant strain DF12SA with clindamycin …
Klebsiella pneumoniae strain DF12SA (HQ114261) was isolated from diabetic foot wounds.
The strain showed resistance against ampicillin, kanamycin, gentamicin, streptomycin …
The strain showed resistance against ampicillin, kanamycin, gentamicin, streptomycin …
Microtubules dual chemo and thermo‐responsive depolymerization
Z Li, L Alisaraie - Proteins: Structure, Function, and …, 2015 - Wiley Online Library
The effects of chemotherapeutic agent vinblastine versus low temperature of 277 K were
investigated on the structure of αβ‐tubulin heterodimer by means of molecular dynamics …
investigated on the structure of αβ‐tubulin heterodimer by means of molecular dynamics …
Role of the occluded conformation in bacterial dihydrofolate reductases
Dihydrofolate reductase (DHFR) from Escherichia coli (EcDHFR) adopts two major
conformations, closed and occluded, and movement between these two conformations is …
conformations, closed and occluded, and movement between these two conformations is …