Results 1 to 10 of about 26,891,998 (226)

Fast parallel algorithms for short-range molecular dynamics

, 1993
Three parallel algorithms for classical molecular dynamics are presented. The first assigns each processor a fixed subset of atoms; the second assigns each a fixed subset of inter-atomic forces to compute; the third assigns each a fixed spatial region ...
S. Plimpton
semanticscholar   +1 more source

Phenolic-rich lees from Philippine rice wine (tapuy) increases Caenorhabditis elegans lifespan in spite of having low antioxidant activity

Food Production, Processing and Nutrition
Tapuy is an indigenous wine produced in the Philippines. Rice wine fermentation produces a by-product of rice leftover and microbial biomass, collectively called lees, which usually is discarded as a waste product.
Sean Philippe L. Chua, Lesley Dale Umayat, Paul Mark B. Medina   +2 more
doaj   +1 more source

Skeletal dysmorphology and mineralization defects in Fgf20 KO mice

Frontiers in Endocrinology
IntroductionFibroblast growth factor 20 (Fgf20), a member of the Fgf9 subfamily, was identified as an important regulator of bone differentiation and homeostasis processes. However, the role of Fgf20 in bone physiology has not been approached yet.
Sylvie Dlugosova, Frantisek Spoutil, Carlos Eduardo Madureira Trufen, Betul Melike Ogan, Michaela Prochazkova, Olha Fedosieieva, Petr Nickl, Goretti Aranaz Novaliches, Radislav Sedlacek, Radislav Sedlacek, Jan Prochazka, Jan Prochazka   +11 more
doaj   +1 more source

mPGES-1 Inhibitor Discovery Based on Computer-Aided Screening: Pharmacophore Models, Molecular Docking, ADMET, and MD Simulations. [PDF]

Molecules, 2023
Huang Q, Lai T, Wang Q, Luo L.
europepmc   +1 more source

Accelerated antimicrobial discovery via deep generative models and molecular dynamics simulations

Nature Biomedical Engineering, 2021
Payel Das, Tom Sercu, Kahini Wadhawan, Inkit Padhi, Sebastian Gehrmann, F. Cipcigan, Vijil Chenthamarakshan, H. Strobelt, Cicero dos Santos, Pin-Yu Chen, Yi Yan Yang, Jeremy P. K. Tan, J. Hedrick, J. Crain, A. Mojsilovic   +14 more
semanticscholar   +1 more source

Trends in substitution models of molecular evolution

Frontiers in Genetics, 2015
Substitution models of evolution describe the process of genetic variation through fixed mutations and constitute the basis of the evolutionary analysis at the molecular level.
M. Arenas
semanticscholar   +1 more source

Comprehensive evaluation and guidance of structural variation detection tools in chicken whole genome sequence data

BMC Genomics
Background Structural variations (SVs) are widespread across genome and have a great impact on evolution, disease, and phenotypic diversity. Despite the development of numerous bioinformatic tools, commonly referred to as SV callers, tailored for ...
Cheng Ma, Xian Shi, Xuzhen Li, Ya-Ping Zhang, Min-Sheng Peng   +4 more
doaj   +1 more source

Novel Solubility Prediction Models: Molecular Fingerprints and Physicochemical Features vs Graph Convolutional Neural Networks. [PDF]

ACS Omega, 2022
Lee S, Lee M, Gyak KW, Kim SD, Kim MJ, Min K.   +5 more
europepmc   +1 more source

Markov models of molecular kinetics: generation and validation.

Journal of Chemical Physics, 2011
Markov state models of molecular kinetics (MSMs), in which the long-time statistical dynamics of a molecule is approximated by a Markov chain on a discrete partition of configuration space, have seen widespread use in recent years. This approach has many
Jan-Hendrik Prinz, Hao Wu, M. Sarich, B. Keller, Martin Senne, M. Held, J. Chodera, C. Schütte, F. Noé   +8 more
semanticscholar   +1 more source

Novel human neurodevelopmental and neurodegenerative disease associated with IRF2BPL gene variants—mechanisms and therapeutic avenues

Frontiers in Neuroscience
Recently a broad range of phenotypic abnormalities related to the neurodevelopmental and neurodegenerative disorder NEDAMSS (Neurodevelopmental Disorder with Regression, Abnormal Movements, Loss of Speech, and Seizures) have been associated with rare ...
Daniel Bauersachs, Louise Bomholtz, Sara del Rey Mateos, Ralf Kühn, Pawel Lisowski, Pawel Lisowski   +5 more
doaj   +1 more source