Comparisons of different force fields in conformational analysis and searching of organic molecules: A review
This review aims to examine literature where different force fields are compared by their
performances in conformational analysis and searching of organic molecules …
performances in conformational analysis and searching of organic molecules …
Mechanistic understanding from molecular dynamics in pharmaceutical research 2: lipid membrane in drug design
We review the use of molecular dynamics (MD) simulation as a drug design tool in the
context of the role that the lipid membrane can play in drug action, ie, the interaction …
context of the role that the lipid membrane can play in drug action, ie, the interaction …
Specific interactions of peripheral membrane proteins with lipids: what can molecular simulations show us?
AH Larsen, LH John, MSP Sansom… - Bioscience …, 2022 - portlandpress.com
Peripheral membrane proteins (PMPs) can reversibly and specifically bind to biological
membranes to carry out functions such as cell signalling, enzymatic activity, or membrane …
membranes to carry out functions such as cell signalling, enzymatic activity, or membrane …
Emerging era of biomolecular membrane simulations: automated physically-justified force field development and quality-evaluated databanks
Molecular simulations of biological membranes and proxies thereof are entering a new era
characterized by several key aspects. Progress starts with the realization that the outcome of …
characterized by several key aspects. Progress starts with the realization that the outcome of …
Effect of the force field on molecular dynamics simulations of the multidrug efflux protein P-glycoprotein
Molecular dynamics (MD) simulations have been used extensively to study P-glycoprotein
(P-gp), a flexible multidrug transporter that is a key player in the development of multidrug …
(P-gp), a flexible multidrug transporter that is a key player in the development of multidrug …
Structural insights into understudied human cytochrome P450 enzymes
Human cytochrome P450 (CYP) enzymes are widely known for their pivotal role in the
metabolism of drugs and other xenobiotics as well as of endogenous chemicals. In addition …
metabolism of drugs and other xenobiotics as well as of endogenous chemicals. In addition …
[HTML][HTML] PCPD: Plant cytochrome P450 database and web-based tools for structural construction and ligand docking
Plant cytochrome P450s play key roles in the diversification and functional modification of
plant natural products. Although over 200,000 plant P450 gene sequences have been …
plant natural products. Although over 200,000 plant P450 gene sequences have been …
Human cytochrome P450 1, 2, 3 families as pharmacogenes with emphases on their antimalarial and antituberculosis drugs and prevalent African alleles
CR Chamboko, W Veldman, RB Tata… - International Journal of …, 2023 - mdpi.com
Precision medicine gives individuals tailored medical treatment, with the genotype
determining the therapeutic strategy, the appropriate dosage, and the likelihood of benefit or …
determining the therapeutic strategy, the appropriate dosage, and the likelihood of benefit or …
Direct interaction between the transmembrane helices stabilize cytochrome P450 2B4 and cytochrome b5 redox complex
BR Sahoo, A Ramamoorthy - Biophysical Chemistry, 2023 - Elsevier
The catalytic activity of cytochrome P450 2B4 (CYP2B4) is moderated by its cognate redox
partner cytochrome b5 (Cyt-b 5). The endoplasmic reticulum (ER) membrane and …
partner cytochrome b5 (Cyt-b 5). The endoplasmic reticulum (ER) membrane and …
An electron transfer competent structural ensemble of membrane-bound cytochrome P450 1A1 and cytochrome P450 oxidoreductase
Cytochrome P450 (CYP) heme monooxygenases require two electrons for their catalytic
cycle. For mammalian microsomal CYPs, key enzymes for xenobiotic metabolism and …
cycle. For mammalian microsomal CYPs, key enzymes for xenobiotic metabolism and …