Molecular dynamics simulation for all
SA Hollingsworth, RO Dror - Neuron, 2018 - cell.com
The impact of molecular dynamics (MD) simulations in molecular biology and drug discovery
has expanded dramatically in recent years. These simulations capture the behavior of …
has expanded dramatically in recent years. These simulations capture the behavior of …
Easy and accurate protein structure prediction using ColabFold
Since its public release in 2021, AlphaFold2 (AF2) has made investigating biological
questions, by using predicted protein structures of single monomers or full complexes, a …
questions, by using predicted protein structures of single monomers or full complexes, a …
Sampling alternative conformational states of transporters and receptors with AlphaFold2
Equilibrium fluctuations and triggered conformational changes often underlie the functional
cycles of membrane proteins. For example, transporters mediate the passage of molecules …
cycles of membrane proteins. For example, transporters mediate the passage of molecules …
Molecular recognition of morphine and fentanyl by the human μ-opioid receptor
Morphine and fentanyl are among the most used opioid drugs that confer analgesia and
unwanted side effects through both G protein and arrestin signaling pathways of μ-opioid …
unwanted side effects through both G protein and arrestin signaling pathways of μ-opioid …
Higher infectivity of the SARS‐CoV‐2 new variants is associated with K417N/T, E484K, and N501Y mutants: an insight from structural data
The evolution of the SARS‐CoV‐2 new variants reported to be 70% more contagious than
the earlier one is now spreading fast worldwide. There is an instant need to discover how …
the earlier one is now spreading fast worldwide. There is an instant need to discover how …
Insights into distinct signaling profiles of the µOR activated by diverse agonists
Drugs targeting the μ-opioid receptor (μOR) are the most effective analgesics available but
are also associated with fatal respiratory depression through a pathway that remains …
are also associated with fatal respiratory depression through a pathway that remains …
ff19SB: amino-acid-specific protein backbone parameters trained against quantum mechanics energy surfaces in solution
Molecular dynamics (MD) simulations have become increasingly popular in studying the
motions and functions of biomolecules. The accuracy of the simulation, however, is highly …
motions and functions of biomolecules. The accuracy of the simulation, however, is highly …
Lipid21: complex lipid membrane simulations with AMBER
We extend the modular AMBER lipid force field to include anionic lipids, polyunsaturated
fatty acid (PUFA) lipids, and sphingomyelin, allowing the simulation of realistic cell …
fatty acid (PUFA) lipids, and sphingomyelin, allowing the simulation of realistic cell …
Signaling snapshots of a serotonin receptor activated by the prototypical psychedelic LSD
Summary Serotonin (5-hydroxytryptamine [5-HT]) 5-HT2-family receptors represent essential
targets for lysergic acid diethylamide (LSD) and all other psychedelic drugs. Although the …
targets for lysergic acid diethylamide (LSD) and all other psychedelic drugs. Although the …
Computational studies of drug repurposing and synergism of lopinavir, oseltamivir and ritonavir binding with SARS-CoV-2 protease against COVID-19
N Muralidharan, R Sakthivel… - Journal of …, 2021 - Taylor & Francis
A novel coronavirus, formally named as severe acute respiratory syndrome coronavirus 2
(SARS-CoV-2) has caused coronavirus disease 2019 (COVID-19) worldwide, and it is the …
(SARS-CoV-2) has caused coronavirus disease 2019 (COVID-19) worldwide, and it is the …