sap [ASAP] Bottom-Up Nonempirical Approach To Reducing Search Space in Enzyme Design Guided by Catalytic Fields By feedproxy.google.com Published On :: Thu, 23 Apr 2020 04:00:00 GMT Journal of Chemical Theory and ComputationDOI: 10.1021/acs.jctc.0c00139 Full Article
sap [ASAP] Reduced Common Molecular Orbital Basis for Nonorthogonal Configuration Interaction By feedproxy.google.com Published On :: Thu, 23 Apr 2020 04:00:00 GMT Journal of Chemical Theory and ComputationDOI: 10.1021/acs.jctc.9b01144 Full Article
sap [ASAP] Near-Linear Scaling in DMRG-Based Tailored Coupled Clusters: An Implementation of DLPNO-TCCSD and DLPNO-TCCSD(T) By feedproxy.google.com Published On :: Thu, 23 Apr 2020 04:00:00 GMT Journal of Chemical Theory and ComputationDOI: 10.1021/acs.jctc.0c00065 Full Article
sap [ASAP] Quantitative Prediction of the Structure and Viscosity of Aqueous Micellar Solutions of Ionic Surfactants: A Combined Approach Based on Coarse-Grained MARTINI Simulations Followed by Reverse-Mapped All-Atom Molecular Dynamics Simulations By feedproxy.google.com Published On :: Thu, 23 Apr 2020 04:00:00 GMT Journal of Chemical Theory and ComputationDOI: 10.1021/acs.jctc.0c00229 Full Article
sap [ASAP] Update to Our Reader, Reviewer, and Author Communities—April 2020 By feedproxy.google.com Published On :: Thu, 23 Apr 2020 04:00:00 GMT Journal of Chemical Theory and ComputationDOI: 10.1021/acs.jctc.0c00394 Full Article
sap [ASAP] Photoinduced Double Proton Transfer in the Glyoxal–Methanol Complex Revisited: The Role of the Excited States By feedproxy.google.com Published On :: Thu, 23 Apr 2020 04:00:00 GMT Journal of Chemical Theory and ComputationDOI: 10.1021/acs.jctc.0c00007 Full Article
sap [ASAP] Theoretical Infrared Spectra: Quantitative Similarity Measures and Force Fields By feedproxy.google.com Published On :: Thu, 23 Apr 2020 04:00:00 GMT Journal of Chemical Theory and ComputationDOI: 10.1021/acs.jctc.0c00126 Full Article
sap [ASAP] Kernel-Based Machine Learning for Efficient Simulations of Molecular Liquids By feedproxy.google.com Published On :: Fri, 24 Apr 2020 04:00:00 GMT Journal of Chemical Theory and ComputationDOI: 10.1021/acs.jctc.9b01256 Full Article
sap [ASAP] Revealing Acquired Resistance Mechanisms of Kinase-Targeted Drugs Using an on-the-Fly, Function-Site Interaction Fingerprint Approach By feedproxy.google.com Published On :: Fri, 24 Apr 2020 04:00:00 GMT Journal of Chemical Theory and ComputationDOI: 10.1021/acs.jctc.9b01134 Full Article
sap [ASAP] Range-Separated Density-Functional Theory in Combination with the Random Phase Approximation: An Accuracy Benchmark By feedproxy.google.com Published On :: Fri, 24 Apr 2020 04:00:00 GMT Journal of Chemical Theory and ComputationDOI: 10.1021/acs.jctc.9b01294 Full Article
sap [ASAP] Exploiting a Mechanical Perturbation of a Titin Domain to Identify How Force Field Parameterization Affects Protein Refolding Pathways By feedproxy.google.com Published On :: Fri, 24 Apr 2020 04:00:00 GMT Journal of Chemical Theory and ComputationDOI: 10.1021/acs.jctc.0c00080 Full Article
sap [ASAP] Further Optimization and Validation of the Classical Drude Polarizable Protein Force Field By feedproxy.google.com Published On :: Mon, 27 Apr 2020 04:00:00 GMT Journal of Chemical Theory and ComputationDOI: 10.1021/acs.jctc.0c00057 Full Article
sap [ASAP] Scalable Electron Correlation Methods. 7. Local Open-Shell Coupled-Cluster Methods Using Pair Natural Orbitals: PNO-RCCSD and PNO-UCCSD By feedproxy.google.com Published On :: Mon, 27 Apr 2020 04:00:00 GMT Journal of Chemical Theory and ComputationDOI: 10.1021/acs.jctc.0c00192 Full Article
sap [ASAP] Tight-Binding Modeling of Uranium in an Aqueous Environment By feedproxy.google.com Published On :: Mon, 27 Apr 2020 04:00:00 GMT Journal of Chemical Theory and ComputationDOI: 10.1021/acs.jctc.0c00089 Full Article
sap [ASAP] Calculation of Anharmonic IR and Raman Intensities for Periodic Systems from DFT Calculations: Implementation and Validation By feedproxy.google.com Published On :: Tue, 28 Apr 2020 04:00:00 GMT Journal of Chemical Theory and ComputationDOI: 10.1021/acs.jctc.9b01061 Full Article
sap [ASAP] Accurate and Efficient Prediction of NMR Parameters of Condensed-Phase Systems with the Generalized Energy-Based Fragmentation Method By feedproxy.google.com Published On :: Wed, 29 Apr 2020 04:00:00 GMT Journal of Chemical Theory and ComputationDOI: 10.1021/acs.jctc.9b01298 Full Article
sap [ASAP] Predicting Ligand-Dissociation Energies of 3d Coordination Complexes with Auxiliary-Field Quantum Monte Carlo By feedproxy.google.com Published On :: Wed, 29 Apr 2020 04:00:00 GMT Journal of Chemical Theory and ComputationDOI: 10.1021/acs.jctc.0c00070 Full Article
sap [ASAP] Nuclear Quantum Effects from the Analysis of Smoothed Trajectories: Pilot Study for Water By feedproxy.google.com Published On :: Wed, 29 Apr 2020 04:00:00 GMT Journal of Chemical Theory and ComputationDOI: 10.1021/acs.jctc.9b00703 Full Article
sap [ASAP] Polarizable Molecular Dynamics Simulations of Two <italic toggle="yes">c-kit</italic> Oncogene Promoter G-Quadruplexes: Effect of Primary and Secondary Structure on Loop and Ion Sampling By feedproxy.google.com Published On :: Thu, 30 Apr 2020 04:00:00 GMT Journal of Chemical Theory and ComputationDOI: 10.1021/acs.jctc.0c00191 Full Article
sap [ASAP] Benchmarking Correlated Methods for Frequency-Dependent Polarizabilities: Aromatic Molecules with the CC3, CCSD, CC2, SOPPA, SOPPA(CC2), and SOPPA(CCSD) Methods By feedproxy.google.com Published On :: Thu, 30 Apr 2020 04:00:00 GMT Journal of Chemical Theory and ComputationDOI: 10.1021/acs.jctc.9b01300 Full Article
sap [ASAP] Comparison of Spin-Flip TDDFT-Based Conical Intersection Approaches with XMS-CASPT2 By feedproxy.google.com Published On :: Mon, 04 May 2020 04:00:00 GMT Journal of Chemical Theory and ComputationDOI: 10.1021/acs.jctc.9b00917 Full Article
sap [ASAP] Introducing Virtual Oligomerization Inhibition to Identify Potent Inhibitors of Aß Oligomerization By feedproxy.google.com Published On :: Mon, 04 May 2020 04:00:00 GMT Journal of Chemical Theory and ComputationDOI: 10.1021/acs.jctc.0c00185 Full Article
sap [ASAP] Implementation of Coherent Switching with Decay of Mixing into the SHARC Program By feedproxy.google.com Published On :: Mon, 04 May 2020 04:00:00 GMT Journal of Chemical Theory and ComputationDOI: 10.1021/acs.jctc.0c00112 Full Article
sap [ASAP] Stability of Two-Quartet G-Quadruplexes and Their Dimers in Atomistic Simulations By feedproxy.google.com Published On :: Mon, 04 May 2020 04:00:00 GMT Journal of Chemical Theory and ComputationDOI: 10.1021/acs.jctc.9b01068 Full Article
sap [ASAP] Reduced-Order Modeling Approach for Electron Transport in Molecular Junctions By feedproxy.google.com Published On :: Tue, 05 May 2020 04:00:00 GMT Journal of Chemical Theory and ComputationDOI: 10.1021/acs.jctc.9b01090 Full Article
sap [ASAP] Direct Unconstrained Variable-Metric Localization of One-Electron Orbitals By feedproxy.google.com Published On :: Tue, 05 May 2020 04:00:00 GMT Journal of Chemical Theory and ComputationDOI: 10.1021/acs.jctc.9b01286 Full Article
sap [ASAP] Efficient Analytic Second Derivative of Electrostatic Embedding QM/MM Energy: Normal Mode Analysis of Plant Cryptochrome By feedproxy.google.com Published On :: Tue, 05 May 2020 04:00:00 GMT Journal of Chemical Theory and ComputationDOI: 10.1021/acs.jctc.9b01145 Full Article
sap [ASAP] Balancing Density Functional Theory Interaction Energies in Charged Dimers Precursors to Organic Semiconductors By feedproxy.google.com Published On :: Tue, 05 May 2020 04:00:00 GMT Journal of Chemical Theory and ComputationDOI: 10.1021/acs.jctc.9b01193 Full Article
sap [ASAP] Markov State Model Analysis of Haloperidol Binding to the D<sub>3</sub> Dopamine Receptor By feedproxy.google.com Published On :: Wed, 06 May 2020 04:00:00 GMT Journal of Chemical Theory and ComputationDOI: 10.1021/acs.jctc.0c00013 Full Article
sap [ASAP] Binding Dynamics of siRNA with Selected Lipopeptides: A Computer-Aided Study of the Effect of Lipopeptides’ Functional Groups and Stereoisomerism By feedproxy.google.com Published On :: Wed, 06 May 2020 04:00:00 GMT Journal of Chemical Theory and ComputationDOI: 10.1021/acs.jctc.9b01261 Full Article
sap [ASAP] Predicting Reactive Cysteines with Implicit-Solvent-Based Continuous Constant pH Molecular Dynamics in Amber By feedproxy.google.com Published On :: Wed, 06 May 2020 04:00:00 GMT Journal of Chemical Theory and ComputationDOI: 10.1021/acs.jctc.0c00258 Full Article
sap [ASAP] Comprehensive Evaluation of Fourteen Docking Programs on Protein–Peptide Complexes By feedproxy.google.com Published On :: Wed, 06 May 2020 04:00:00 GMT Journal of Chemical Theory and ComputationDOI: 10.1021/acs.jctc.9b01208 Full Article
sap [ASAP] OPUS-Fold: An Open-Source Protein Folding Framework Based on Torsion-Angle Sampling By feedproxy.google.com Published On :: Wed, 06 May 2020 04:00:00 GMT Journal of Chemical Theory and ComputationDOI: 10.1021/acs.jctc.0c00186 Full Article
sap [ASAP] Generalized Moment Correction for Long-Ranged Electrostatics By feedproxy.google.com Published On :: Thu, 07 May 2020 04:00:00 GMT Journal of Chemical Theory and ComputationDOI: 10.1021/acs.jctc.9b01003 Full Article
sap [ASAP] A Two-Ended Data-Driven Accelerated Sampling Method for Exploring the Transition Pathways between Two Known States of Protein By feedproxy.google.com Published On :: Fri, 08 May 2020 04:00:00 GMT Journal of Chemical Theory and ComputationDOI: 10.1021/acs.jctc.9b01184 Full Article
sap [ASAP] Electronic Structure of Multicomponent Organic Molecular Materials: Evaluation of Range-Separated Hybrid Functionals By feedproxy.google.com Published On :: Fri, 08 May 2020 04:00:00 GMT Journal of Chemical Theory and ComputationDOI: 10.1021/acs.jctc.0c00138 Full Article
sap [ASAP] Charge Interactions Modulate the Encounter Complex Ensemble of Two Differently Charged Disordered Protein Partners of KIX By feedproxy.google.com Published On :: Fri, 08 May 2020 04:00:00 GMT Journal of Chemical Theory and ComputationDOI: 10.1021/acs.jctc.9b01264 Full Article
sap [ASAP] Artificial Neural Networks Applied as Molecular Wave Function Solvers By feedproxy.google.com Published On :: Fri, 08 May 2020 04:00:00 GMT Journal of Chemical Theory and ComputationDOI: 10.1021/acs.jctc.9b01132 Full Article
sap [ASAP] Generalized Form for Finite-Size Corrections in Mutual Diffusion Coefficients of Multicomponent Mixtures Obtained from Equilibrium Molecular Dynamics Simulation By feedproxy.google.com Published On :: Fri, 08 May 2020 04:00:00 GMT Journal of Chemical Theory and ComputationDOI: 10.1021/acs.jctc.0c00268 Full Article
sap [ASAP] Spin–Orbit Matrix Elements for a Combined Spin-Flip and IP/EA approach By feedproxy.google.com Published On :: Fri, 08 May 2020 04:00:00 GMT Journal of Chemical Theory and ComputationDOI: 10.1021/acs.jctc.0c00103 Full Article
sap Janaushadhi Kendras accepting orders on WhatsApp, e-mail to facilitate access to medicines: Government By economictimes.indiatimes.com Published On :: 2020-05-05T15:59:01+05:30 "It is heartening to note that many PMBJKs are using modern communication tools including social media platforms like Whatsapp to provide better services in effecting faster delivery of essential medicines to the needy," Minister of Chemicals and Fertilizers DV Sadananda Gowda said. Full Article
sap [ASAP] Electrochemical Oxidative Phosphorylation of Aldehyde Hydrazones By feedproxy.google.com Published On :: Tue, 28 Apr 2020 04:00:00 GMT Organic LettersDOI: 10.1021/acs.orglett.0c01343 Full Article
sap [ASAP] Thiol Activation toward Selective Thiolation of Aromatic C–H Bond By feedproxy.google.com Published On :: Tue, 28 Apr 2020 04:00:00 GMT Organic LettersDOI: 10.1021/acs.orglett.0c01050 Full Article
sap [ASAP] A One-Pot Iodo-Cyclization/Transition Metal-Catalyzed Cross-Coupling Sequence: Synthesis of Substituted Oxazolidin-2-ones from <italic toggle="yes">N</italic>-Boc-allylamines By feedproxy.google.com Published On :: Tue, 28 Apr 2020 04:00:00 GMT Organic LettersDOI: 10.1021/acs.orglett.0c01114 Full Article
sap [ASAP] Efficient Synthesis of 1,4-Thiazepanones and 1,4-Thiazepanes as 3D Fragments for Screening Libraries By feedproxy.google.com Published On :: Wed, 29 Apr 2020 04:00:00 GMT Organic LettersDOI: 10.1021/acs.orglett.0c01230 Full Article
sap [ASAP] Stereochemical Relay through a Cationic Intermediate: Helical Preorganization Dictates Direction of Conrotation in the <italic toggle="yes">halo</italic>-Nazarov Cyclization By feedproxy.google.com Published On :: Thu, 30 Apr 2020 04:00:00 GMT Organic LettersDOI: 10.1021/acs.orglett.0c01330 Full Article
sap [ASAP] Pd-Catalyzed Cross-Coupling of Highly Sterically Congested Enol Carbamates with Grignard Reagents via C–O Bond Activation By feedproxy.google.com Published On :: Thu, 30 Apr 2020 04:00:00 GMT Organic LettersDOI: 10.1021/acs.orglett.0c01127 Full Article
sap [ASAP] Catalytic C–C Cleavage/Alkyne–Carbonyl Metathesis Sequence of Cyclobutanones By feedproxy.google.com Published On :: Thu, 30 Apr 2020 04:00:00 GMT Organic LettersDOI: 10.1021/acs.orglett.0c01317 Full Article
sap [ASAP] Photochemical Oxidation Specific to Distorted Aromatic Amines Providing <italic toggle="yes">ortho</italic>-Diketones By feedproxy.google.com Published On :: Thu, 30 Apr 2020 04:00:00 GMT Organic LettersDOI: 10.1021/acs.orglett.0c01190 Full Article
sap [ASAP] Synthesis of Stable, High-SOMO Zwitterionic Radicals: Enabling Intermolecular Electron Transfer between Naphthalenediimides By feedproxy.google.com Published On :: Fri, 01 May 2020 04:00:00 GMT Organic LettersDOI: 10.1021/acs.orglett.0c01263 Full Article
