Serine 477 plays a crucial role in the interaction of the SARS-CoV-2 spike protein with the human receptor ACE2
Since the worldwide outbreak of the infectious disease COVID-19, several studies have
been published to understand the structural mechanism of the novel coronavirus SARS-CoV …
been published to understand the structural mechanism of the novel coronavirus SARS-CoV …
An insight from computational approach to explore novel, high-affinity phosphodiesterase 10A inhibitors for neurological disorders
Abstract The enzyme Phosphodiesterase 10A (PDE10A) plays a regulatory role in the
cAMP/protein kinase A (PKA) signaling pathway by means of hydrolyzing cAMP and cGMP …
cAMP/protein kinase A (PKA) signaling pathway by means of hydrolyzing cAMP and cGMP …
[HTML][HTML] Computer aided drug design in the development of proteolysis targeting chimeras
Proteolysis targeting chimeras represent a class of drug molecules with a number of
attractive properties, most notably a potential to work for targets that, so far, have been in …
attractive properties, most notably a potential to work for targets that, so far, have been in …
Simulation of reversible protein–protein binding and calculation of binding free energies using perturbed distance restraints
Virtually all biological processes depend on the interaction between proteins at some point.
The correct prediction of biomolecular binding free-energies has many interesting …
The correct prediction of biomolecular binding free-energies has many interesting …
Simple entropy terms for end-point binding free energy calculations
WM Menzer, C Li, W Sun, B **e… - Journal of chemical …, 2018 - ACS Publications
We introduce a number of computationally inexpensive modifications to the MM/PBSA and
MM/GBSA estimators for binding free energies, which are based on average receptor …
MM/GBSA estimators for binding free energies, which are based on average receptor …
Calculating the absolute binding free energy of the insulin dimer in an explicit solvent
Q Gong, H Zhang, H Zhang, C Chen - RSC advances, 2020 - pubs.rsc.org
Insulin is a significant hormone in the regulation of glucose level in the blood. Its monomers
bind to each other to form dimers or hexamers through a complex process. To study the …
bind to each other to form dimers or hexamers through a complex process. To study the …
Ranking protein–protein docking results using steered molecular dynamics and potential of mean force calculations
LJ Kingsley, J Esquivel‐Rodríguez… - Journal of …, 2016 - Wiley Online Library
Crystallization of protein–protein complexes can often be problematic and therefore
computational structural models are often relied on. Such models are often generated using …
computational structural models are often relied on. Such models are often generated using …
Continuous millisecond conformational cycle of a DEAH box helicase reveals control of domain motions by atomic-scale transitions
RA Becker, JS Hub - Communications Biology, 2023 - nature.com
Helicases are motor enzymes found in every living organism and viruses, where they
maintain the stability of the genome and control against false recombination. The DEAH-box …
maintain the stability of the genome and control against false recombination. The DEAH-box …
Molecular dynamics study of human carbonic anhydrase II in complex with Zn2+ and acetazolamide on the basis of all-atom force field simulations
Human carbonic anhydrase II (hCAII) represents an ultimate example of the perfectly
efficient metalloenzymes, which is capable of catalyzing the hydration of carbon dioxide with …
efficient metalloenzymes, which is capable of catalyzing the hydration of carbon dioxide with …
The α-Synuclein Monomer May Have Different Misfolding Mechanisms in the Induction of α-Synuclein Fibrils with Different Polymorphs
The aggregation of alpha-synuclein (α-Syn) is closely related to the occurrence of some
neurodegenerative diseases such as Parkinson's disease. The misfolding of α-Syn …
neurodegenerative diseases such as Parkinson's disease. The misfolding of α-Syn …