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[ASAP] Need for Cross-Validation of Single Particle Cryo-EM

Journal of Chemical Information and Modeling
DOI: 10.1021/acs.jcim.9b01121




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[ASAP] Combining Docking Pose Rank and Structure with Deep Learning Improves Protein–Ligand Binding Mode Prediction over a Baseline Docking Approach

Journal of Chemical Information and Modeling
DOI: 10.1021/acs.jcim.9b00927




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[ASAP] Donepezil Inhibits Acetylcholinesterase via Multiple Binding Modes at Room Temperature

Journal of Chemical Information and Modeling
DOI: 10.1021/acs.jcim.9b01073




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[ASAP] What Could Go Wrong? A Practical Guide to Single-Particle Cryo-EM: From Biochemistry to Atomic Models

Journal of Chemical Information and Modeling
DOI: 10.1021/acs.jcim.9b01178




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[ASAP] Structural Biology in the Multi-Omics Era

Journal of Chemical Information and Modeling
DOI: 10.1021/acs.jcim.9b01164




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[ASAP] Will Cryo-Electron Microscopy Shift the Current Paradigm in Protein Structure Prediction?

Journal of Chemical Information and Modeling
DOI: 10.1021/acs.jcim.0c00177




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[ASAP] Correction of Missing-Wedge Artifacts in Filamentous Tomograms by Template-Based Constrained Deconvolution

Journal of Chemical Information and Modeling
DOI: 10.1021/acs.jcim.9b01111




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[ASAP] Retrospect and Prospect of Single Particle Cryo-Electron Microscopy: The Class of Integral Membrane Proteins as an Example

Journal of Chemical Information and Modeling
DOI: 10.1021/acs.jcim.9b01015




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[ASAP] Modeling of a 14 kDa RUVBL2-Binding Domain with Medium Resolution Cryo-EM Density

Journal of Chemical Information and Modeling
DOI: 10.1021/acs.jcim.9b01095




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[ASAP] Development and Evaluation of MM/GBSA Based on a Variable Dielectric GB Model for Predicting Protein–Ligand Binding Affinities

Journal of Chemical Information and Modeling
DOI: 10.1021/acs.jcim.0c00024




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[ASAP] MAINMASTseg: Automated Map Segmentation Method for Cryo-EM Density Maps with Symmetry

Journal of Chemical Information and Modeling
DOI: 10.1021/acs.jcim.9b01110




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[ASAP] Flexible Fitting of Small Molecules into Electron Microscopy Maps Using Molecular Dynamics Simulations with Neural Network Potentials

Journal of Chemical Information and Modeling
DOI: 10.1021/acs.jcim.9b01167




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[ASAP] Simulation-Based Methods for Model Building and Refinement in Cryoelectron Microscopy

Journal of Chemical Information and Modeling
DOI: 10.1021/acs.jcim.0c00087




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[ASAP] Propagation of Conformational Coordinates Across Angular Space in Mapping the Continuum of States from Cryo-EM Data by Manifold Embedding

Journal of Chemical Information and Modeling
DOI: 10.1021/acs.jcim.9b01115




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[ASAP] Cylindrical Similarity Measurement for Helices in Medium-Resolution Cryo-Electron Microscopy Density Maps

Journal of Chemical Information and Modeling
DOI: 10.1021/acs.jcim.0c00010




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[ASAP] Cov_FB3D: A De Novo Covalent Drug Design Protocol Integrating the BA-SAMP Strategy and Machine-Learning-Based Synthetic Tractability Evaluation

Journal of Chemical Information and Modeling
DOI: 10.1021/acs.jcim.9b01197




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[ASAP] Live Analysis and Reconstruction of Single-Particle Cryo-Electron Microscopy Data with CryoFLARE

Journal of Chemical Information and Modeling
DOI: 10.1021/acs.jcim.9b01102




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[ASAP] Exploring Conformational Space with Thermal Fluctuations Obtained by Normal-Mode Analysis

Journal of Chemical Information and Modeling
DOI: 10.1021/acs.jcim.9b01136




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[ASAP] The Synthesizability of Molecules Proposed by Generative Models

Journal of Chemical Information and Modeling
DOI: 10.1021/acs.jcim.0c00174




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[ASAP] Molecular Perception for Visualization and Computation: The Proxima Library

Journal of Chemical Information and Modeling
DOI: 10.1021/acs.jcim.0c00076




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[ASAP] Structure- and Ligand-Based Virtual Screening on DUD-E<sup>+</sup>: Performance Dependence on Approximations to the Binding Pocket

Journal of Chemical Information and Modeling
DOI: 10.1021/acs.jcim.0c00115




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[ASAP] Mechanism-Based Rational Discovery and <italic toggle="yes">In Vitro</italic> Evaluation of Novel Microtubule Stabilizing Agents with Non-Taxol-Competitive Activity

Journal of Chemical Information and Modeling
DOI: 10.1021/acs.jcim.9b01133




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[ASAP] Brick-CFCMC: Open Source Software for Monte Carlo Simulations of Phase and Reaction Equilibria Using the Continuous Fractional Component Method

Journal of Chemical Information and Modeling
DOI: 10.1021/acs.jcim.0c00334




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[ASAP] Discovery of Ubiquitin-Specific Protease 7 (USP7) Inhibitors with Novel Scaffold Structures by Virtual Screening, Molecular Dynamics Simulation, and Biological Evaluation

Journal of Chemical Information and Modeling
DOI: 10.1021/acs.jcim.0c00154




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[ASAP] LIT-PCBA: An Unbiased Data Set for Machine Learning and Virtual Screening

Journal of Chemical Information and Modeling
DOI: 10.1021/acs.jcim.0c00155




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[ASAP] Ranking Molecules with Vanishing Kernels and a Single Parameter: Active Applicability Domain <italic toggle="yes">Included</italic>

Journal of Chemical Information and Modeling
DOI: 10.1021/acs.jcim.9b01075




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[ASAP] Update to Our Reader, Reviewer, and Author Communities—April 2020

Journal of Chemical Information and Modeling
DOI: 10.1021/acs.jcim.0c00399




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[ASAP] Evaluating Scalable Uncertainty Estimation Methods for Deep Learning-Based Molecular Property Prediction

Journal of Chemical Information and Modeling
DOI: 10.1021/acs.jcim.9b00975




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[ASAP] Context Aware Data-Driven Retrosynthetic Analysis

Journal of Chemical Information and Modeling
DOI: 10.1021/acs.jcim.9b01141




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[ASAP] Prototype Selection Method Based on the Rivality and Reliability Indexes for the Improvement of the Classification Models and External Predictions

Journal of Chemical Information and Modeling
DOI: 10.1021/acs.jcim.0c00176




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[ASAP] Nanomaterial Synthesis Insights from Machine Learning of Scientific Articles by Extracting, Structuring, and Visualizing Knowledge

Journal of Chemical Information and Modeling
DOI: 10.1021/acs.jcim.0c00199




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[ASAP] Multisolvent Models for Solvation Free Energy Predictions Using 3D-RISM Hydration Thermodynamic Descriptors

Journal of Chemical Information and Modeling
DOI: 10.1021/acs.jcim.0c00065




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[ASAP] Augmenting Hit Identification by Virtual Screening Techniques in Small Molecule Drug Discovery

Journal of Chemical Information and Modeling
DOI: 10.1021/acs.jcim.0c00113




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[ASAP] A Community Letter Regarding Sharing Biomolecular Simulation Data for COVID-19

Journal of Chemical Information and Modeling
DOI: 10.1021/acs.jcim.0c00319




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[ASAP] Aligning the Symmetry of the Type III Secretion System Needle Complex

Journal of Chemical Information and Modeling
DOI: 10.1021/acs.jcim.0c00088




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[ASAP] Fast Identification of Possible Drug Treatment of Coronavirus Disease-19 (COVID-19) through Computational Drug Repurposing Study

Journal of Chemical Information and Modeling
DOI: 10.1021/acs.jcim.0c00179




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[ASAP] Understanding the Contributions of Microscopic Heat Transfer to Thermal Conductivities of Liquid Aldehydes and Ketones by Molecular Dynamics Simulation

Journal of Chemical Information and Modeling
DOI: 10.1021/acs.jcim.0c00184




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[ASAP] Deep Dive into Machine Learning Models for Protein Engineering

Journal of Chemical Information and Modeling
DOI: 10.1021/acs.jcim.0c00073




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[ASAP] Accelerated Protein Folding Using Greedy-Proximal A*

Journal of Chemical Information and Modeling
DOI: 10.1021/acs.jcim.9b01194




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[ASAP] Scope of 3D Shape-Based Approaches in Predicting the Macromolecular Targets of Structurally Complex Small Molecules Including Natural Products and Macrocyclic Ligands

Journal of Chemical Information and Modeling
DOI: 10.1021/acs.jcim.0c00161




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[ASAP] Unraveling the Electric Field-Induced Second Harmonic Generation Responses of Stilbazolium Ion Pairs Complexes in Solution Using a Multiscale Simulation Method

Journal of Chemical Information and Modeling
DOI: 10.1021/acs.jcim.9b01161




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[ASAP] Matched Molecular Series Analysis for ADME Property Prediction

Journal of Chemical Information and Modeling
DOI: 10.1021/acs.jcim.0c00269




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[ASAP] BIreactive: A Machine-Learning Model to Estimate Covalent Warhead Reactivity

Journal of Chemical Information and Modeling
DOI: 10.1021/acs.jcim.9b01058




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[ASAP] Ranking of Ligand Binding Kinetics Using a Weighted Ensemble Approach and Comparison with a Multiscale Milestoning Approach

Journal of Chemical Information and Modeling
DOI: 10.1021/acs.jcim.9b00968




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[ASAP] Computational Insights into Molecular Activation and Positive Cooperative Mechanisms of FFAR1 Modulators

Journal of Chemical Information and Modeling
DOI: 10.1021/acs.jcim.0c00030




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Sania on being a female athlete in India

Path-breaking tennis ace Sania Mirza takes pride in the fact that many of India's sporting stars, outside cricket, are women even though she believes that it will take a few more generations before being a sportswoman is seen as a natural career choice in the country. The winner of six Grand Slam titles, spoke on a range of issues including the role of parents and attitude of coaches towards women players during a webinar organised by the All India Tennis Association and the Sports Authority of India (SAI).




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French Muslims in Perspective: Nationalism, Post-Colonialism and Marginalisation under the Republic / Joseph Downing

Online Resource




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Beyond the self: conversations between Buddhism and neuroscience / Matthieu Ricard and Wolf Singer

Hayden Library - BQ4570.N48 R5313 2017




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Relación de la causa de Juana María, mulata: esclava, mulata y hechicera: historia inquisitorial de una mujer novohispana del siglo XVIII / edición, Alma Leticia Mejía González

Online Resource




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Compulsion in religion: Saddam Hussein, Islam, and the roots of insurgencies in Iraq / Samuel Helfont

Dewey Library - BP173.6.H45 2018