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Putin to Modi: Here’s Forbes’ 10 most powerful people in 2015

By indianexpress.com
Published On :: Thu, 05 Nov 2015 12:08:21 +0000

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#ie100: Narendra Modi to Ravish Kumar, the most powerful Indians

By indianexpress.com
Published On :: Thu, 25 Feb 2016 18:42:55 +0000

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What is Panama Papers? Here is everything you need to know

By indianexpress.com
Published On :: Fri, 08 Apr 2016 10:51:05 +0000

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Today’s top news: Pinarayi to swear-in as Kerala CM, UP Governor on Bajrang Dal camp and more

By indianexpress.com
Published On :: Wed, 25 May 2016 02:31:33 +0000

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See India’s first solar-powered DEMU trains

By indianexpress.com
Published On :: Fri, 14 Jul 2017 13:29:43 +0000

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[ASAP] Comparing Cryo-EM Reconstructions and Validating Atomic Model Fit Using Difference Maps

By feedproxy.google.com
Published On :: Tue, 11 Feb 2020 05:00:00 GMT

Journal of Chemical Information and Modeling

DOI: 10.1021/acs.jcim.9b01103

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[ASAP] Computational Protocol for Assessing the Optimal Pixel Size to Improve the Accuracy of Single-particle Cryo-electron Microscopy Maps

By feedproxy.google.com
Published On :: Fri, 14 Feb 2020 05:00:00 GMT

Journal of Chemical Information and Modeling

DOI: 10.1021/acs.jcim.9b01107

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[ASAP] SPREAD: A Fully Automated Toolkit for Single-Particle Cryogenic Electron Microscopy Data 3D Reconstruction with Image-Network-Aided Orientation Assignment

By feedproxy.google.com
Published On :: Wed, 19 Feb 2020 05:00:00 GMT

Journal of Chemical Information and Modeling

DOI: 10.1021/acs.jcim.9b01099

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[ASAP] What Will Computational Modeling Approaches Have to Say in the Era of Atomistic Cryo-EM Data?

By feedproxy.google.com
Published On :: Mon, 24 Feb 2020 05:00:00 GMT

Journal of Chemical Information and Modeling

DOI: 10.1021/acs.jcim.0c00123

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

By feedproxy.google.com
Published On :: Wed, 26 Feb 2020 05:00:00 GMT

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

By feedproxy.google.com
Published On :: Tue, 03 Mar 2020 05:00:00 GMT

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

By feedproxy.google.com
Published On :: Thu, 05 Mar 2020 05:00:00 GMT

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

By feedproxy.google.com
Published On :: Mon, 09 Mar 2020 04:00:00 GMT

Journal of Chemical Information and Modeling

DOI: 10.1021/acs.jcim.9b01178

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[ASAP] Structural Biology in the Multi-Omics Era

By feedproxy.google.com
Published On :: Tue, 10 Mar 2020 04:00:00 GMT

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?

By feedproxy.google.com
Published On :: Wed, 18 Mar 2020 04:00:00 GMT

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

By feedproxy.google.com
Published On :: Thu, 19 Mar 2020 04:00:00 GMT

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

By feedproxy.google.com
Published On :: Fri, 20 Mar 2020 04:00:00 GMT

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

By feedproxy.google.com
Published On :: Fri, 20 Mar 2020 04:00:00 GMT

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

By feedproxy.google.com
Published On :: Fri, 20 Mar 2020 04:00:00 GMT

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

By feedproxy.google.com
Published On :: Mon, 30 Mar 2020 04:00:00 GMT

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

By feedproxy.google.com
Published On :: Mon, 30 Mar 2020 04:00:00 GMT

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

By feedproxy.google.com
Published On :: Tue, 31 Mar 2020 04:00:00 GMT

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

By feedproxy.google.com
Published On :: Thu, 02 Apr 2020 04:00:00 GMT

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

By feedproxy.google.com
Published On :: Tue, 07 Apr 2020 04:00:00 GMT

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

By feedproxy.google.com
Published On :: Thu, 09 Apr 2020 04:00:00 GMT

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

By feedproxy.google.com
Published On :: Fri, 10 Apr 2020 04:00:00 GMT

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

By feedproxy.google.com
Published On :: Mon, 13 Apr 2020 04:00:00 GMT

Journal of Chemical Information and Modeling

DOI: 10.1021/acs.jcim.9b01136

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

By feedproxy.google.com
Published On :: Tue, 21 Apr 2020 04:00:00 GMT

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

By feedproxy.google.com
Published On :: Tue, 21 Apr 2020 04:00:00 GMT

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

By feedproxy.google.com
Published On :: Tue, 21 Apr 2020 04:00:00 GMT

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

By feedproxy.google.com
Published On :: Thu, 23 Apr 2020 04:00:00 GMT

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

By feedproxy.google.com
Published On :: Thu, 23 Apr 2020 04:00:00 GMT

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>

By feedproxy.google.com
Published On :: Thu, 23 Apr 2020 04:00:00 GMT

Journal of Chemical Information and Modeling

DOI: 10.1021/acs.jcim.9b01075

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

By feedproxy.google.com
Published On :: Fri, 24 Apr 2020 04:00:00 GMT

Journal of Chemical Information and Modeling

DOI: 10.1021/acs.jcim.9b00975

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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

By feedproxy.google.com
Published On :: Sun, 26 Apr 2020 04:00:00 GMT

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

By feedproxy.google.com
Published On :: Wed, 29 Apr 2020 04:00:00 GMT

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

By feedproxy.google.com
Published On :: Thu, 30 Apr 2020 04:00:00 GMT

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

By feedproxy.google.com
Published On :: Fri, 01 May 2020 04:00:00 GMT

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

By feedproxy.google.com
Published On :: Fri, 01 May 2020 04:00:00 GMT

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

By feedproxy.google.com
Published On :: Mon, 04 May 2020 04:00:00 GMT

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

By feedproxy.google.com
Published On :: Mon, 04 May 2020 04:00:00 GMT

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

By feedproxy.google.com
Published On :: Mon, 04 May 2020 04:00:00 GMT

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

By feedproxy.google.com
Published On :: Tue, 05 May 2020 04:00:00 GMT

Journal of Chemical Information and Modeling

DOI: 10.1021/acs.jcim.0c00073

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

By feedproxy.google.com
Published On :: Tue, 05 May 2020 04:00:00 GMT

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

By feedproxy.google.com
Published On :: Tue, 05 May 2020 04:00:00 GMT

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

By feedproxy.google.com
Published On :: Tue, 05 May 2020 04:00:00 GMT

Journal of Chemical Information and Modeling

DOI: 10.1021/acs.jcim.9b01161

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

By feedproxy.google.com
Published On :: Wed, 06 May 2020 04:00:00 GMT

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

By feedproxy.google.com
Published On :: Thu, 07 May 2020 04:00:00 GMT

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

By feedproxy.google.com
Published On :: Fri, 08 May 2020 04:00:00 GMT

Journal of Chemical Information and Modeling

DOI: 10.1021/acs.jcim.0c00030

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PHOTOS: Serena looks ravishing

By www.rediff.com
Published On ::

The tennis legend has dropped a series of photographs on her Instagram page that brings 'message of hope and optimism'.