Results 11 to 20 of about 551,409 (217)
Molecular modeling in the radiation therapy. The algebraic approach [PDF]
, 2022 The rapid development of the chemical industry and science, and new challenges in the healthcare sector, put forward increased demands for the development of the theory of organic and inorganic chemistry, for the search and implementation of new modeling
Yu.H. Tarasich +3 more
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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 +2 more
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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 +6 more
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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 +5 more
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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
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 +3 more
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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 +2 more
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Computational molecular modeling of Paxlovid binding
, 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
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Bat coronaviruses related to SARS-CoV-2: what about their 3CL proteases (MPro)?
Journal of Enzyme Inhibition and Medicinal Chemistry, 2022 Despite a huge effort by the scientific community to determine the animal reservoir of SARS-CoV-2, which led to the identification of several SARS-CoV-2-related viruses both in bats and in pangolins, the origin of SARS-CoV-2 is still not clear. Recently,
Matteo Pavan +3 more
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Study on the temperature dependence of the bulk modulus of polyisoprene by molecular dynamics simulations [PDF]
, 2008 The temperature dependence of the bulk modulus of polyisoprene has been studied using molecular dynamics simulations. Virtual polyisoprenes have been submitted to volume contractions above and below the glass transition. Bulk modulus has been observed to
GILORMINI, Pierre +2 more
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