Results 11 to 20 of about 551,885 (316)
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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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
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Clinical data mining reveals analgesic effects of lapatinib in cancer patients
Scientific Reports, 2021 Microsomal prostaglandin E2 synthase 1 (mPGES-1) is recognized as a promising target for a next generation of anti-inflammatory drugs that are not expected to have the side effects of currently available anti-inflammatory drugs.
Shuo Zhou, Fang Zheng, Chang-Guo Zhan
doaj +1 more source
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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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
Molecular modeling study on the disassembly of dendrimers designed as potential antichagasic and antileishmanial prodrugs [PDF]
, 2011 A molecular modeling study was carried out to investigate the most likely enzymatic disassembly mechanism of dendrimers that were designed as potential antichagasic and antileishmanial prodrugs.
Jeanine Giarolla +9 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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Studies of H4R antagonists using 3D-QSAR, molecular docking and molecular dynamics [PDF]
, 2011 Three-dimensional quantitative structure-activity relationship studies were performed on a series of 88 histamine receptor 4 (H4R) antagonists in an attempt to elucidate the 3D structural features required for activity.
Shu-Wei Zhang +9 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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