Results 111 to 120 of about 8,193,792 (388)
Simulation of quantum zero-point effects in water using a frequency-dependent thermostat
, 2013 Molecules like water have vibrational modes with a zero-point energy well above room temperature. As a consequence, classical molecular dynamics simulations of their liquids largely underestimate the energy of modes with a higher zero-point temperature ...
Fernández-Serra, M. V. +2 more
core +1 more source
FEBS Letters, EarlyView.Three‐dimensional (3D) biological systems have become key tools in lymphoma research, offering reliable in vitro and ex vivo platforms to explore pathogenesis and support precision medicine. This review highlights current 3D non‐Hodgkin lymphoma models, detailing their features, advantages, and limitations, and provides a broad perspective on future ...
Carla Faria +3 more
wiley +1 more source
Nature Communications, 2017 Optical imaging deep in biological tissue is difficult due to multiple scattering and specimen induced aberrations of both the incident and reflected light. Here, Kang et al.
Sungsam Kang +12 more
doaj +1 more source
Molecular Dynamics Simulations of Ionic Liquids and Electrolytes Using Polarizable Force Fields
Chemical Reviews, 2019 Many applications in chemistry, biology, and energy storage/conversion research rely on molecular simulations to provide fundamental insight into structural and transport properties of materials with high ionic concentrations.
D. Bedrov +5 more
semanticscholar +1 more source
From omics to AI—mapping the pathogenic pathways in type 2 diabetes
FEBS Letters, EarlyView.Integrating multi‐omics data with AI‐based modelling (unsupervised and supervised machine learning) identify optimal patient clusters, informing AI‐driven accurate risk stratification. Digital twins simulate individual trajectories in real time, guiding precision medicine by matching patients to targeted therapies.
Siobhán O'Sullivan +2 more
wiley +1 more source
Nature Communications, 2020 Sulfur is abundant in the Universe, but the observed abundance ratio of SH to H2S doesn’t agree with astrochemical models. The authors measure product state-resolved translational energy spectra of photoproducts in a jet-cooled H2S beam as a function of ...
Jiami Zhou +17 more
doaj +1 more source
Developing a molecular dynamics force field for both folded and disordered protein states
Proceedings of the National Academy of Sciences of the United States of America, 2018 Significance Many proteins that perform important biological functions are completely or partially disordered under physiological conditions. Molecular dynamics simulations could be a powerful tool for the structural characterization of such proteins ...
Paul Robustelli, S. Piana, D. Shaw
semanticscholar +1 more source
FEBS Letters, EarlyView.Tuberculosis remains a global health challenge and new therapeutic targets are required. Here, we characterized SseA, a sulfurtransferase from Mycobacterium tuberculosis involved in macrophage infection, and its interaction with the newly identified protein SufEMtb that activates SseA enzymatic activity.
Giulia Di Napoli +10 more
wiley +1 more source
FEBS Letters, EarlyView.This work presents the characterization of MvoDUF2193, a Methanococcus voltae (Mvo) protein from the domain of unknown function (DUF) 2193 family. We demonstrate that MvoDUF2193 binds a single [4Fe–4S] cluster per subunit and that cluster occupancy regulates the transition from an apo tetramer to a [4Fe–4S] monomeric form. This structural transition is
Emily M. Dieter +8 more
wiley +1 more source
Frontiers in Pharmacology, 2018 Computational techniques have been applied in the drug discovery pipeline since the 1980s. Given the low computational resources of the time, the first molecular modeling strategies relied on a rigid view of the ligand-target binding process.
V. Salmaso, S. Moro
semanticscholar +1 more source