Results 11 to 20 of about 6,315,441 (313)

Computational molecular modeling of Paxlovid binding [PDF]

, 2022
Computational binding modeling of the drug Paxlovid to the 3CL-protease of SARS-Cov-2 is presented. Paxlovid contains 2 molecule ingredients: Nirmatrelvir and Ritonavir.
Gordon, Chalmers, Gordon Chalmers
core   +1 more source

Materials and Molecular Modeling at the Exascale [PDF]

Computing in Science & Engineering, 2022
Progression of computational resources towards exascale computing makes possible simulations of unprecedented accuracy and complexity in the fields of materials and molecular modelling (MMM), allowing high fidelity in silico experiments on complex materials of real technological interest.
Thomas W. Keal, Alin-Marin Elena, Alexey A. Sokol, Karen Stoneham, Matt I. J. Probert, Clotilde S. Cucinotta, David J. Willock, Andrew J. Logsdail, Andrea Zen, Phil J. Hasnip, Ian J. Bush, Matthew B. Watkins, Dario Alfè, Chris-Kriton Skylaris, Basile F. E. Curchod, Qiong Cai, Scott M. Woodley   +16 more
openaire   +7 more sources

Homology Molecular Modeling [PDF]

, 2021
Homology modeling is an extremely useful and versatile technique that is gaining more and more space and demand in research in computational and theoretical biology.

core   +1 more source

An electron transfer competent structural ensemble of membrane-bound cytochrome P450 1A1 and cytochrome P450 oxidoreductase

Communications Biology, 2021
Mukherjee, Nandekar and Wade investigate the structural arrangement of the complex between membrane-bound cytochrome P450 1A1 and NADPH-cytochrome P450 reductase.
Goutam Mukherjee, Prajwal P. Nandekar, Rebecca C. Wade   +2 more
doaj   +1 more source

Developing Predictive Molecular Maps of Human Disease through Community-based Modeling [PDF]

, 2011
The failure of biology to identify the molecular causes of disease has led to disappointment in the rate of development of new medicines. By combining the power of community-based modeling with broad access to large datasets on a platform that promotes ...
Solveig K. Sieberts, David Henderson, Xavier Schildwachter, Matt Furia, Lara M. Mangravite, Michael R. Kellen, Stephen Friend, Stephen H. Friend, David Henderson, Christine Suver, Jonathan Derry, Lara Mangravite, Jonathan M. J. Derry, Jonathan Izant, Michael Kellen, Solveig Sieberts, Xavier Schildwachter   +16 more
core   +1 more source

Thermodynamic insight into stimuli-responsive behaviour of soft porous crystals

Nature Communications, 2018
Knowledge of the thermodynamic potential is crucial to characterize the macroscopic state of soft porous crystals. Here, the authors present a generalized thermodynamic approach to construct the Helmholtz free energy and identify the conditions under ...
L. Vanduyfhuys, S. M. J. Rogge, J. Wieme, S. Vandenbrande, G. Maurin, M. Waroquier, V. Van Speybroeck   +6 more
doaj   +1 more source

Quercetin and luteolin are single-digit micromolar inhibitors of the SARS-CoV-2 RNA-dependent RNA polymerase

Scientific Reports, 2022
Severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) has rapidly become a global health pandemic. Among the viral proteins, RNA-dependent RNA polymerase (RdRp) is responsible for viral genome replication and has emerged as one of the most ...
Federico Munafò, Elisa Donati, Nicoletta Brindani, Giuliana Ottonello, Andrea Armirotti, Marco De Vivo   +5 more
doaj   +1 more source

Molecular Modeling on the Web [PDF]

BioTechniques, 2001
With the worldwide genomic sequencing efforts producing a steady stream of data, the sequences of tens of thousands of proteins can now be determined. Understanding protein function requires knowledge of protein structure. Information on the 3-D structure of a protein can provide insight to the protein’s interactions with other molecules; this ...
openaire   +3 more sources

Unraveling the thermodynamic criteria for size-dependent spontaneous phase separation in soft porous crystals

Nature Communications, 2019
Soft porous crystals hold big promise as functional nanoporous materials due to their stimuli responsive flexibility. Here, molecular dynamics simulations reveal a new type of spatial disorder in mesoscale crystals that helps to understand the size ...
Sven M. J. Rogge, Michel Waroquier, Veronique Van Speybroeck   +2 more
doaj   +1 more source

Quantitative NMR Interpretation without Reference

Journal of Analytical Methods in Chemistry, 2022
As has been documented numerous times over the years, nuclear magnetic resonance (NMR) experiments are intrinsically quantitative. Still, quantitative NMR methods have not been widely adopted or largely introduced into pharmacopoeias.
Priscila Ivo Rubim de Santana, Joyce Sobreiro Francisco Diz de Almeida, Tanos Celmar Costa França, Jochen Junker   +3 more
doaj   +1 more source