Results 41 to 50 of about 24,900 (287)

Unified Representation of Molecules and Crystals for Machine Learning [PDF]

, 2018
Accurate simulations of atomistic systems from first principles are limited by computational cost. In high-throughput settings, machine learning can potentially reduce these costs significantly by accurately interpolating between reference calculations ...
Huo, Haoyan, Rupp, Matthias
core   +3 more sources

Organizing the interface—Plasma membrane architecture and receptor dynamics in virus‐cell interactions

FEBS Letters, EarlyView.
Plasma membranes contain dynamic nanoscale domains that organize lipids and receptors. Because viruses operate at similar scales, this architecture shapes early infection steps, including attachment, receptor engagement, and entry. Using influenza A virus and HIV‐1 as examples, we highlight how receptor nanoclusters, multivalent glycan interactions ...
Jan Schlegel, Christian Sieben
wiley   +1 more source

Decoding real space bonding descriptors in valence bond language [PDF]

, 2018
We thank the Spanish MINECO, grant CTQ2015-65790-P, the FICyT, grant GRUPIN14-049, and the European Union FEDER for ...
Francisco Miguélez, Evelio, Martín Pendás, Ángel   +1 more
core   +2 more sources

Colorectal cancer‐derived FGF19 is a metabolically active serum biomarker that exerts enteroendocrine effects on mouse liver

Molecular Oncology, EarlyView.
Meta‐transcriptome analysis identified FGF19 as a peptide enteroendocrine hormone associated with colorectal cancer prognosis. In vivo xenograft models showed release of FGF19 into the blood at levels that correlated with tumor volumes. Tumoral‐FGF19 altered murine liver metabolism through FGFR4, thereby reducing bile acid synthesis and increasing ...
Jordan M. Beardsley, Michael W. Rohr, Joseph A. Goode, Sai Preethi Nakkina, Jignesh G. Parikh, Deborah A. Altomare   +5 more
wiley   +1 more source

A light‐triggered Time‐Resolved X‐ray Solution Scattering (TR‐XSS) workflow with application to protein conformational dynamics

FEBS Open Bio, EarlyView.
Time‐resolved X‐ray solution scattering captures how proteins change shape in real time under near‐native conditions. This article presents a practical workflow for light‐triggered TR‐XSS experiments, from data collection to structural refinement. Using a calcium‐transporting membrane protein as an example, the approach can be broadly applied to study ...
Fatemeh Sabzian‐Molaei, Fredrik Orädd, Konstantinos Magkakis, Magnus Andersson   +3 more
wiley   +1 more source

Supervised Machine Learning-Graph Theory Approach For Analyzing the Electronic Properties of Alkanes

Journal of the Turkish Chemical Society, Section A: Chemistry
The combination of advanced scientific computing and quantum chemistry improves the existing approach in all chemistry and material science fields. Machine learning has revolutionized numerous disciplines within chemistry and material science.
Nurul Aimi Zakaria, Zubainun Mohamed Zabidi, Ahmad Nazib Alias   +2 more
doaj   +1 more source

Molecular Modeling of Antimalarial Agents by 3D-QSAR Study and Molecular Docking of Two Hybrids 4-Aminoquinoline-1,3,5-triazine and 4-Aminoquinoline-oxalamide Derivatives with the Receptor Protein in Its Both Wild and Mutant Types

Biochemistry Research International, 2018
Modeling studies using 3D-QSAR and molecular docking methods were performed on a set of 34 hybrids of 4-aminoquinoline derivatives previously studied as effective antimalarial agents of wild type and quadruple mutant Plasmodium falciparum dihydrofolate ...
Hanine Hadni, Mohamed Mazigh, El’mbarki Charif, Asmae Bouayad, Menana Elhallaoui   +4 more
doaj   +1 more source

Machine Learning, Quantum Mechanics, and Chemical Compound Space

, 2016
We review recent studies dealing with the generation of machine learning models of molecular and solid properties. The models are trained and validated using standard quantum chemistry results obtained for organic molecules and materials selected from ...
Adamo, Arsenault, Balabin, Baldi, Bartók, Behler, Behler, Bereau, Bereau, Botu, Botu, Büttiker, Caccin, Curtiss, Dobson, Dral, Dral, Drwal, Faber, Faber, Faulon, Feynman, Fisher, Frisch, Furche, Ghasemi, Ghiringhelli, Golbraikh, Grimme, Hammett, Hammett, Hansen, Hansen, Hansen, Harvey, Hastie, Helgaker, Ho, Hoffmann, Hu, Huan, Hättig, Ivanciuc, Jensen, Karthikeyan, Kayala, Kirkpatrick, Kohn, Kubinyi, Landauer, Landauer, Li, Lipinski, Lopez-Bezanilla, Lorenz, Lusci, Manzhos, Manzhos, Meredig, Misra, Montavon, Montavon, Moussa, Müller, Nørskov, Parr, Perdew, Perdew, Pettifor, Pilania, Popelier, Prodan, Pyykko, Pyzer-Knapp, Ramakrishnan, Ramakrishnan, Ramakrishnan, Ramakrishnan, Ramakrishnan, Rappé, Rasmussen, Ruddigkeit, Rupp, Rupp, Rupp, Rupp, Sadowski, Schatz, Schneider, Schölkopf, Schütt, Snyder, Stevens, Stewart, Stewart, Sumpter, Tikhonov, Todeschini, Tuckerman, van Duin, von Lilienfeld, von Lilienfeld, Wagner, Weigend, Yanai, Zheng, Álvarez-Moreno   +106 more
core   +1 more source

Analysing the significance of small conformational changes and low occupancy states in serial crystallographic data

FEBS Open Bio, EarlyView.
This protocol paper outlines methods to establish the success of a time‐resolved serial crystallographic experiment, by means of statistical analysis of timepoint data in reciprocal space and models in real space. We show how to amplify the signal from excited states to visualise structural changes in successful experiments.
Jake Hill, Yelyzaveta Pulnova, Elke De Zitter, Helen M. Ginn, Briony A. Yorke   +4 more
wiley   +1 more source

Alignment independent 3D-QSAR, quantum calculations and molecular docking of Mer specific tyrosine kinase inhibitors as anticancer drugs

Saudi Pharmaceutical Journal, 2016
Mer receptor tyrosine kinase is a promising novel cancer therapeutic target in many human cancers, because abnormal activation of Mer has been implicated in survival signaling and chemoresistance.
Fereshteh Shiri, Somayeh Pirhadi, Jahan B. Ghasemi   +2 more
doaj   +1 more source