JCIM & JCTC Journals@JCIM_JCTC

Tweets from Journal of Chemical Information and Modeling (JCIM) and Journal of Chemical Theory and Computation (JCTC) from @ACSPublications

 Washington, DC
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Joined February 2015
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📢 Check the new Volume 66 Issue 16 of #JCIM pubs.acs.org/toc/jcisd8/66/1…
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Influence of Lipomannan and Lipoarabinomannan Concentration on Mycobacterial Inner Membranes Characterized by All-Atom Simulations pubs.acs.org/doi/10.1021/acs… #JCIM Vol66 Issue16 #compchem

Influence of Lipomannan and Lipoarabinomannan Concentration on Mycobacterial Inner Membranes...

Abstract. Mycobacteria are responsible for causing severe illnesses like tuberculosis and leprosy in humans. Studying the mycobacteria cell envelope presen

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Unraveling the Molecular Basis of NSD3 Allosteric Activation Driven by Nucleosome Binding: A Multiscale MD and QM/MM Approach pubs.acs.org/doi/10.1021/acs… #JCIM Vol66 Issue16 #compchem

Unraveling the Molecular Basis of NSD3 Allosteric Activation Driven by Nucleosome Binding: A...

Abstract. Nuclear receptor-binding SET domain 3 (NSD3) is a methyltransferase responsible for mono- and di-methylation of histone H3 lysine 36, whose hyper

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N-Terminal Chirality and Sequence Variations Modulate the Conformational Landscape of Amyloid-Beta 42 pubs.acs.org/doi/10.1021/acs… #JCIM Vol66 Issue16 #compchem

N-Terminal Chirality and Sequence Variations Modulate the Conformational Landscape of Amyloid-Beta...

Abstract. Amyloid beta (Aβ), one of the hallmark proteins of Alzheimer’s disease (AD), aggregates into plaques that are strongly linked to cognitive declin

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Pharmacon: A Molecular Dynamics Simulation Analysis Toolkit pubs.acs.org/doi/10.1021/acs… #JCIM Vol66 Issue16 #compchem

Pharmacon: A Molecular Dynamics Simulation Analysis Toolkit

Abstract. We present the Pharmacon toolkit, a pure Python command-line software package for analyzing molecular dynamics (MD) simulations of biomacromolecu

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Learning Fragment-Based Segmentation of Binding Sites from Molecular Dynamics: A Proof of Concept on Cardiac Myosin pubs.acs.org/doi/10.1021/acs… #JCIM Vol66 Issue16 #compchem

Learning Fragment-Based Segmentation of Binding Sites from Molecular Dynamics: A Proof of Concept...

Abstract. The geometric and chemical features of protein binding sites tend to change as a consequence of conformational dynamics. In the ligand-unbound (a

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One-Dimensional Molecular Coordinate Orders Amino Acids across Water-Mediated Processes pubs.acs.org/doi/10.1021/acs… #JCIM Vol66 Issue16 #compchem

One-Dimensional Molecular Coordinate Orders Amino Acids across Water-Mediated Processes

Abstract. Amino acid behavior in water-mediated processes is not well captured by hydrophobicity or side-chain class alone, because residues with similar h

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Automated Reaction Network Enumeration and Profiling Platform for Mechanism-Guided Catalyst Design and Reactivity Optimization pubs.acs.org/doi/10.1021/acs… #JCIM Vol66 Issue16 #compchem

Automated Reaction Network Enumeration and Profiling Platform for Mechanism-Guided Catalyst Design...

Abstract. The optimization of chemical reactions, both catalytic and noncatalytic, to simultaneously achieve high selectivity, activity, and stability rema

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Unlocking the Dynamics of Human SPPL2a: First Atomistic Characterization of an Alzheimer’s-Linked Intramembrane Protease pubs.acs.org/doi/10.1021/acs… #JCIM Vol66 Issue16 #compchem

Unlocking the Dynamics of Human SPPL2a: First Atomistic Characterization of an Alzheimer’s-Linked...

Abstract. The failure of γ-secretase inhibitors in clinical trials of Alzheimer’s disease (AD) has shifted the focus toward more selective targets, specifi

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JCIM & JCTC Journals retweeted
Alvascience@alvascience
Sep 23
#descriptoroftheday #moleculardescriptors #qsar #cheminformatics #alvatips Spanning tree number has been proposed in "The Laplacian Matrix in Chemistry" via @JCIM_JCTC doi.org/10.1021/ci00018a023 Check #alvaDesc at: alvascience.com/alvadesc/
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JCIM & JCTC Journals retweeted
Alvascience@alvascience
Sep 21
#descriptoroftheday #moleculardescriptors #qsar #cheminformatics #alvatips Second Mohar index has been proposed in "A novel definition of the Wiener index for trees" doi.org/10.1021/ci00011a023 via @JCIM_JCTC Check #alvaDesc at: alvascience.com/alvadesc/
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#HighlightoftheWeek Cleft dynamics in simulations of TEM-1 beta-lactamase. #compchem pubs.acs.org/jcisd8/article-…
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Informatics-Guided Computational Design of Polyaromatic Hydrocarbons Suitable for Use as Hole Transport Materials pubs.acs.org/doi/10.1021/acs… #JCIM Vol66 Issue16 #compchem

Informatics-Guided Computational Design of Polyaromatic Hydrocarbons Suitable for Use as Hole...

Abstract. We present an informatics-guided design of polyaromatic hydrocarbon (PAH) molecules that are selected to satisfy necessary conditions to be usabl

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Automating Model Building for SPM Images of Biomolecules Using MISO pubs.acs.org/doi/10.1021/acs… #JCIM Vol66 Issue16 #compchem

Automating Model Building for SPM Images of Biomolecules Using MISO

Abstract. Direct imaging by scanning probe microscopy (SPM) at cryogenic temperatures in ultrahigh vacuum (UHV) has enabled structural characterization of

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Systematic Study of Machine Learning Classification Algorithms of Zeolitic Imidazolate Framework Polymorphs pubs.acs.org/doi/10.1021/acs… #JCIM Vol66 Issue16 #compchem

Systematic Study of Machine Learning Classification Algorithms of Zeolitic Imidazolate Framework...

Abstract. Zeolitic imidazolate frameworks (ZIFs) are a family of metal–organic frameworks that feature metal centers tetrahedrally linked to imidazole-base

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Conformer Generation Workflows for COSMO-RS Calculations: Are They All the Same? pubs.acs.org/doi/10.1021/acs… #JCIM Vol66 Issue16 #compchem

Conformer Generation Workflows for COSMO-RS Calculations: Are They All the Same?

Abstract. Predicting drug solubility remains a major challenge in the pharmaceutical industry given its central role in formulation development and bioavai

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MDTransport: A Modular, Open-Source, Extensible Python Tool for Computing Transport Properties from GROMACS and LAMMPS Simulations pubs.acs.org/doi/10.1021/acs… #JCIM Vol66 Issue16 #compchem

MDTransport: A Modular, Open-Source, Extensible Python Tool for Computing Transport Properties from...

Abstract. Discovering novel materials for energy-efficient separations, electrochemical reactions, and energy storage requires characterization of thermoph

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Equilibrist: A Browser-Based Platform for Fitting Equilibrium and Rate Constants from Optical and NMR Data pubs.acs.org/doi/10.1021/acs… #JCIM Vol66 Issue16 #ChemicalInformation

Equilibrist: A Browser-Based Platform for Fitting Equilibrium and Rate Constants from Optical and...

Abstract. Equilibrist is a free, open-source platform for the quantitative analysis of chemical equilibria and kinetics. It runs in a local web browser, re

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Harmonizing Peak Matching between Multidimensional NMR Spectra pubs.acs.org/doi/10.1021/acs… #JCIM Vol66 Issue16 #ChemicalInformation

Harmonizing Peak Matching between Multidimensional NMR Spectra

Abstract. A common task in the analysis of multidimensional NMR spectroscopy is the mapping of cross-peaks from one spectrum to another. In some situations

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Machine Learning-Based Soft Voting Ensemble Model for the Prediction of Oral Drug-Likeness of Chemical Structures pubs.acs.org/doi/10.1021/acs… #JCIM Vol66 Issue16 #ChemicalInformation

Machine Learning-Based Soft Voting Ensemble Model for the Prediction of Oral Drug-Likeness of...

Abstract. Drug discovery is a costly process with low success rates. Early prioritization of compounds based on drug-likeness estimation can help reduce at

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Motif-Based Graph Learning for Synthetic Reaction Condition Prediction pubs.acs.org/doi/10.1021/acs… #JCIM Vol66 Issue16 #MachineLearning #DeepLearning

Motif-Based Graph Learning for Synthetic Reaction Condition Prediction

Abstract. Organic synthetic reactions form the foundation of industrial manufacturing. It is crucial to develop advanced predictive models for synthetic re

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