Non-covalent interactions across organic and biological subsets of chemical space: Physics-based potentials parametrized from machine learning. [PDF]
Journal of Chemical Physics, 2017 Classical intermolecular potentials typically require an extensive parametrization procedure for any new compound considered. To do away with prior parametrization, we propose a combination of physics-based potentials with machine learning (ML), coined ...
T. Bereau +3 more
semanticscholar +1 more source
CRYSTAL23: A Program for Computational Solid State Physics and Chemistry
Journal of Chemical Theory and Computation, 2022 The Crystal program for quantum-mechanical simulations of materials has been bridging the realm of molecular quantum chemistry to the realm of solid state physics for many years, since its first public version released back in 1988.
A. Erba +14 more
semanticscholar +1 more source
Structures and chemical bonding of B3O3-/0 and B3O3H-/0: A combined photoelectron spectroscopy and first-principles theory study [PDF]
, 2016 We present a combined photoelectron spectroscopy and first-principles theory study on the structural and electronic properties and chemical bonding of B3O3-/0 and B3O3H-/0 clusters.
Si-Dian Li +17 more
core +1 more source
Statistical physics of self-replication [PDF]
, 2013 Self-replication is a capacity common to every species of living thing, and simple physical intuition dictates that such a process must invariably be fueled by the production of entropy. Here, we undertake to make this intuition rigorous and quantitative
England, Jeremy L., Jeremy L. England
core +1 more source
Efficient Exploration of Chemical Space with Docking and Deep Learning.
Journal of Chemical Theory and Computation, 2021 With the advent of make-on-demand commercial libraries, the number of purchasable compounds available for virtual screening and assay has grown explosively in recent years, with several libraries eclipsing one billion compounds.
Y. Yang +6 more
semanticscholar +1 more source
FEBS Letters, EarlyView.Fluorescent probes allow dynamic visualization of phosphoinositides in living cells (left), whereas mass spectrometry provides high‐sensitivity, isomer‐resolved quantitation (right). Their synergistic use captures complementary aspects of lipid signaling. This review illustrates how these approaches reveal the spatiotemporal regulation and quantitative
Hiroaki Kajiho +3 more
wiley +1 more source
Membro di Editorial Board di Physical Chemistry Chemical Physics [PDF]
, 2000 Membro di Editorial Board di Physical Chemistry Chemical Physics nel periodo 2000 ...
DE SANTIS, Pasquale
core
Calpain small subunit homodimerization is robust and calcium‐independent
FEBS Letters, EarlyView.Calpains dimerize via penta‐EF‐hand (PEF) domains. Using single‐molecule force spectroscopy, we measured the strength and kinetics of PEF–PEF homodimer binding. The interaction is robust, shows a transient conformational step before dissociation, and remains largely insensitive to Ca2+.
Nesha May O. Andoy +4 more
wiley +1 more source
Gut microbiome and aging—A dynamic interplay of microbes, metabolites, and the immune system
FEBS Letters, EarlyView.Age‐dependent shifts in microbial communities engender shifts in microbial metabolite profiles. These in turn drive shifts in barrier surface permeability of the gut and brain and induce immune activation. When paired with preexisting age‐related chronic inflammation this increases the risk of neuroinflammation and neurodegenerative diseases.
Aaron Mehl, Eran Blacher
wiley +1 more source
Physics-Enhanced Neural Ordinary Differential Equations: Application to Industrial Chemical Reaction Systems [PDF]
, 2023 Ordinary differential equations (ODEs) are extremely important in modeling dynamic systems, such as chemical reaction networks. However, many challenges exist for building ODEs to describe such systems accurately, which often requires careful ...
Joel A. Paulson (1631845) +11 more
core +1 more source