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Thermodynamics

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Is Machine Translation a Reliable Tool for Reading German Scientific Databases and Research Articles?

Journal of chemical information and modeling Oct 25, 2018
A significant number of published databases and research papers exist in foreign languages and remain untranslated to date. Important sources of primary scientific information in German are Beilstein Handbuch der Organischen Chemie, Gmelin Handbuch d...
Thermodynamics Reading Translating Physics Humans Chemistry Research Artificial Intelligence Language Databases, Factual Publishing
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Thermodynamic integration network approach to ion transport through protein channels: Perspectives and limits.

Journal of computational chemistry Oct 11, 2018
We present a molecular dynamics simulation study of alkali metal cation transport through the double-helical and the head-to-head conformers of the gramicidin ion channel. Our approach is based on a thermodynamic integration network, which consists o...
Molecular Dynamics Simulation Protein Conformation Thermodynamics Ion Channels Neural Networks, Computer Ion Transport Least-Squares Analysis
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Predicting Thermodynamic Properties of Alkanes by High-Throughput Force Field Simulation and Machine Learning.

Journal of chemical information and modeling Sep 26, 2018
Knowledge of the thermodynamic properties of molecules is essential for chemical process design and the development of new materials. Experimental measurements are often expensive and not environmentally friendly. In the past, studies using molecular...
Molecular Dynamics Simulation High-Throughput Screening Assays Thermodynamics Alkanes Neural Networks, Computer Machine Learning Temperature Models, Chemical
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Comparison of response surface methodology and artificial neural network to optimize novel ophthalmic flexible nano-liposomes: Characterization, evaluation, in vivo pharmacokinetics and molecular dynamics simulation.

Colloids and surfaces. B, Biointerfaces Aug 23, 2018
To improve the topical delivery of pilocarpine hydrochloride (PN) to treat glaucoma, flexible nano-liposomes containing PN (PN-FLs) were prepared, optimized and characterized. Artificial neural network (ANN) and response surface methodology (RSM) wer...
Thermodynamics Irritants Pilocarpine Particle Size Ophthalmic Solutions Molecular Dynamics Simulation Rabbits Drug Liberation Liposomes Static Electricity Neural Networks, Computer Animals Nanoparticles Spectroscopy, Fourier Transform Infrared
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Mathematical deep learning for pose and binding affinity prediction and ranking in D3R Grand Challenges.

Journal of computer-aided molecular design Aug 16, 2018
Advanced mathematics, such as multiscale weighted colored subgraph and element specific persistent homology, and machine learning including deep neural networks were integrated to construct mathematical deep learning models for pose and binding affin...
Molecular Docking Simulation Computer-Aided Design Drug Design Deep Learning Ligands Crystallography, X-Ray Protein Conformation Receptors, Cytoplasmic and Nuclear Protein Binding Databases, Protein Protein Kinases Binding Sites Thermodynamics Cathepsins
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A new mechanical approach to handle generalized Hopfield neural networks.

Neural networks : the official journal of the International Neural Network Society Jul 21, 2018
We propose a modification of the cost function of the Hopfield model whose salient features shine in its Taylor expansion and result in more than pairwise interactions with alternate signs, suggesting a unified framework for handling both with deep l...
Neural Networks, Computer Algorithms Models, Statistical Monte Carlo Method Thermodynamics
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miRAW: A deep learning-based approach to predict microRNA targets by analyzing whole microRNA transcripts.

PLoS computational biology Jul 13, 2018
MicroRNAs (miRNAs) are small non-coding RNAs that regulate gene expression by binding to partially complementary regions within the 3'UTR of their target genes. Computational methods play an important role in target prediction and assume that the miR...
Humans Gene Expression Regulation Binding Sites Thermodynamics Gene Targeting 3' Untranslated Regions Neural Networks, Computer Computer Simulation Reproducibility of Results Deep Learning RNA, Messenger MicroRNAs Datasets as Topic
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3D matters! 3D-RISM and 3D convolutional neural network for accurate bioaccumulation prediction.

Journal of physics. Condensed matter : an Institute of Physics journal Jul 2, 2018
In this work, we present a new method for predicting complex physical-chemical properties of organic molecules. The approach utilizes 3D convolutional neural network (ActivNet4) that uses solvent spatial distributions around solutes as input. These s...
Linear Models Molecular Conformation Thermodynamics Neural Networks, Computer Models, Molecular
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Perturbation-Theory and Machine Learning (PTML) Model for High-Throughput Screening of Parham Reactions: Experimental and Theoretical Studies.

Journal of chemical information and modeling Jun 27, 2018
Machine learning (ML) algorithms are gaining importance in the processing of chemical information and modeling of chemical reactivity problems. In this work, we have developed a perturbation-theory and machine learning (PTML) model combining perturba...
Algorithms Cyclization Lithium Linear Models Models, Chemical Structure-Activity Relationship Databases, Chemical Molecular Structure Neural Networks, Computer Isoquinolines Organometallic Compounds Machine Learning High-Throughput Screening Assays Thermodynamics
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Computational design of thermostabilizing point mutations for G protein-coupled receptors.

eLife Jun 21, 2018
Engineering of GPCR constructs with improved thermostability is a key for successful structural and biochemical studies of this transmembrane protein family, targeted by 40% of all therapeutic drugs. Here we introduce a comprehensive computational ap...
Protein Conformation, alpha-Helical Protein Conformation, beta-Strand Point Mutation Amino Acid Sequence Serotonin 5-HT2 Receptor Agonists Protein Stability Receptor, Serotonin, 5-HT2C Sequence Alignment Crystallography, X-Ray Sequence Homology, Amino Acid Serotonin 5-HT2 Receptor Antagonists Protein Binding Humans Binding Sites Protein Interaction Domains and Motifs Models, Molecular Machine Learning Protein Engineering Gene Expression Animals Thermodynamics Kinetics
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