Directed Evolution of Protoglobin Optimizes the Enzyme Electric Field
To unravel why computational design fails in creating viable enzymes, while directed
evolution (DE) succeeds, our research delves into the laboratory evolution of protoglobin …
evolution (DE) succeeds, our research delves into the laboratory evolution of protoglobin …
[HTML][HTML] Modeling protease-sensitive human pancreatic lipase mutations in the mouse ortholog
Pancreatic lipase (PNLIP) is the major lipolytic enzyme secreted by the pancreas. A recent
study identified human PNLIP variants P245A, I265R, F300L, S304F, and F314L in …
study identified human PNLIP variants P245A, I265R, F300L, S304F, and F314L in …
[HTML][HTML] Predicting fragment binding modes using customized Lennard-Jones potentials in short molecular dynamics simulations
Reliable in silico prediction of fragment binding modes remains a challenge in current drug
design research. Due to their small size and generally low binding affinity, fragments can …
design research. Due to their small size and generally low binding affinity, fragments can …
[HTML][HTML] Hydrogenation Versus Hydrosilylation: The Substantial Impact of a Palladium Capsule on the Catalytic Outcome
M Steinmetz, R Schurhammer, C Gourlaouen… - Molecules, 2024 - mdpi.com
A palladium capsule, made of three cavitands, namely P, P-dichlorido {5, 17-bis [5-
(diphenylphosphanyl)-4 (24), 6 (10), 12 (16), 18 (22)-tetramethylenedioxy-2, 8, 14, 20 …
(diphenylphosphanyl)-4 (24), 6 (10), 12 (16), 18 (22)-tetramethylenedioxy-2, 8, 14, 20 …
[HTML][HTML] Computational insights into the circular permutation roles on ConA binding and structural stability
The mechanisms behind Concanavalin A (ConA) circular permutation have been under
investigation since 1985. Although a vast amount of information is available about this lectin …
investigation since 1985. Although a vast amount of information is available about this lectin …
[HTML][HTML] Conformational analysis of the IQSEC2 protein by statistical thermodynamics
M Shokhen, A Albeck, V Borisov, Y Israel… - Current Research in …, 2024 - Elsevier
Mutations in the IQSEC2 gene result in severe intellectual disability, epilepsy and autism.
The primary function of IQSEC2 is to serve as a guanine exchange factor (GEF) controlling …
The primary function of IQSEC2 is to serve as a guanine exchange factor (GEF) controlling …
Comparison of Machine-Learning and Classical Force Fields in Simulating the Solvation of Small Organic Molecules in Acetonitrile
S Xun, F Liu - 2023 - chemrxiv.org
Machine learning force fields (MLFFs) have emerged as a new method for molecular
simulation that combines the accuracy of ab initio approaches with the computational …
simulation that combines the accuracy of ab initio approaches with the computational …
Redox-coupled protonation of respiratory complex I: The hydrophilic domain
Respiratory complex I, NADH: ubiquinone oxidoreductase, is a large and complex integral
membrane enzyme found in respiring bacteria and mitochondria. It is responsible in part for …
membrane enzyme found in respiring bacteria and mitochondria. It is responsible in part for …