End-point binding free energy calculation with MM/PBSA and MM/GBSA: strategies and applications in drug design
Molecular mechanics Poisson–Boltzmann surface area (MM/PBSA) and molecular
mechanics generalized Born surface area (MM/GBSA) are arguably very popular methods …
mechanics generalized Born surface area (MM/GBSA) are arguably very popular methods …
gmx_MMPBSA: a new tool to perform end-state free energy calculations with GROMACS
MS Valdés-Tresanco… - Journal of chemical …, 2021 - ACS Publications
Molecular mechanics/Poisson–Boltzmann (Generalized-Born) surface area is one of the
most popular methods to estimate binding free energies. This method has been proven to …
most popular methods to estimate binding free energies. This method has been proven to …
Structural basis of human ACE2 higher binding affinity to currently circulating Omicron SARS-CoV-2 sub-variants BA. 2 and BA. 1.1
L Li, H Liao, Y Meng, W Li, P Han, K Liu, Q Wang, D Li… - Cell, 2022 - cell.com
The currently circulating Omicron sub-variants are the SARS-CoV-2 strains with the highest
number of known mutations. Herein, we found that human angiotensin-converting enzyme 2 …
number of known mutations. Herein, we found that human angiotensin-converting enzyme 2 …
Biotransformation of sulfamethoxazole by microalgae: Removal efficiency, pathways, and mechanisms
Recently, the biotransformation of sulfamethoxazole (SMX) by microalgae has attracted
increasing interest. In particular, cytochrome P450 (CYP450) has been suggested to be the …
increasing interest. In particular, cytochrome P450 (CYP450) has been suggested to be the …
Molecular insights into receptor binding of recent emerging SARS-CoV-2 variants
P Han, C Su, Y Zhang, C Bai, A Zheng, C Qiao… - Nature …, 2021 - nature.com
Multiple SARS-CoV-2 variants of concern (VOCs) have been emerging and some have
been linked to an increase in case numbers globally. However, there is yet a lack of …
been linked to an increase in case numbers globally. However, there is yet a lack of …
Tethered peptide activation mechanism of the adhesion GPCRs ADGRG2 and ADGRG4
P Xiao, S Guo, X Wen, QT He, H Lin, SM Huang, L Gou… - Nature, 2022 - nature.com
Adhesion G protein-coupled receptors (aGPCRs) constitute an evolutionarily ancient family
of receptors that often undergo autoproteolysis to produce α and β subunits,–. A tethered …
of receptors that often undergo autoproteolysis to produce α and β subunits,–. A tethered …
Identification of bioactive molecules from tea plant as SARS-CoV-2 main protease inhibitors
VK Bhardwaj, R Singh, J Sharma… - Journal of …, 2021 - Taylor & Francis
The SARS-CoV-2 is the causative agent of COVID-19 pandemic that is causing a global
health emergency. The lack of targeted therapeutics and limited treatment options have …
health emergency. The lack of targeted therapeutics and limited treatment options have …
Structural basis of ketamine action on human NMDA receptors
Y Zhang, F Ye, T Zhang, S Lv, L Zhou, D Du, H Lin… - Nature, 2021 - nature.com
Ketamine is a non-competitive channel blocker of N-methyl-d-aspartate (NMDA) receptors. A
single sub-anaesthetic dose of ketamine produces rapid (within hours) and long-lasting …
single sub-anaesthetic dose of ketamine produces rapid (within hours) and long-lasting …
Molecular Docking and Dynamics Simulation Revealed the Potential Inhibitory Activity of ACEIs Against SARS-CoV-2 Targeting the hACE2 Receptor
AA Al-Karmalawy, MA Dahab, AM Metwaly… - Frontiers in …, 2021 - frontiersin.org
The rapid and global spread of a new human coronavirus, Severe Acute Respiratory
Syndrome Coronavirus 2 (SARS-CoV-2) has produced an immediate urgency to discover …
Syndrome Coronavirus 2 (SARS-CoV-2) has produced an immediate urgency to discover …