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ap [ASAP] Transport and Spectroscopy in Conjugated Molecules: Two Properties and a Single Rationale By feedproxy.google.com Published On :: Mon, 20 Apr 2020 04:00:00 GMT Journal of Chemical Theory and ComputationDOI: 10.1021/acs.jctc.9b01122 Full Article
ap [ASAP] Screened Range-Separated Hybrid Functional with Polarizable Continuum Model Overcomes Challenges in Describing Triplet Excitations in the Condensed Phase Using TDDFT By feedproxy.google.com Published On :: Mon, 20 Apr 2020 04:00:00 GMT Journal of Chemical Theory and ComputationDOI: 10.1021/acs.jctc.0c00086 Full Article
ap [ASAP] Steering Molecular Dynamics Simulations of Membrane-Associated Proteins with Neutron Reflection Results By feedproxy.google.com Published On :: Tue, 21 Apr 2020 04:00:00 GMT Journal of Chemical Theory and ComputationDOI: 10.1021/acs.jctc.0c00136 Full Article
ap [ASAP] Relativistic Two-Component Multireference Configuration Interaction Method with Tunable Correlation Space By feedproxy.google.com Published On :: Tue, 21 Apr 2020 04:00:00 GMT Journal of Chemical Theory and ComputationDOI: 10.1021/acs.jctc.9b01290 Full Article
ap [ASAP] Dissecting the Dynamics during Enzyme Catalysis: A Case Study of Pin1 Peptidyl-Prolyl Isomerase By feedproxy.google.com Published On :: Tue, 21 Apr 2020 04:00:00 GMT Journal of Chemical Theory and ComputationDOI: 10.1021/acs.jctc.9b01279 Full Article
ap [ASAP] The ONIOM/PMM Model for Effective Yet Accurate Simulation of Optical and Chiroptical Spectra in Solution: Camphorquinone in Methanol as a Case Study By feedproxy.google.com Published On :: Tue, 21 Apr 2020 04:00:00 GMT Journal of Chemical Theory and ComputationDOI: 10.1021/acs.jctc.0c00124 Full Article
ap [ASAP] Utilizing Essential Symmetry Breaking in Auxiliary-Field Quantum Monte Carlo: Application to the Spin Gaps of the C<sub>36</sub> Fullerene and an Iron Porphyrin Model Complex By feedproxy.google.com Published On :: Wed, 22 Apr 2020 04:00:00 GMT Journal of Chemical Theory and ComputationDOI: 10.1021/acs.jctc.0c00055 Full Article
ap [ASAP] Insight into the Origin of Chiral-Induced Spin Selectivity from a Symmetry Analysis of Electronic Transmission By feedproxy.google.com Published On :: Wed, 22 Apr 2020 04:00:00 GMT Journal of Chemical Theory and ComputationDOI: 10.1021/acs.jctc.9b01078 Full Article
ap [ASAP] <sup>13</sup>C NMR Relaxation Analysis of Protein GB3 for the Assessment of Side Chain Dynamics Predictions by Current AMBER and CHARMM 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.0c00050 Full Article
ap [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
ap [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
ap [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
ap [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
ap [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
ap [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
ap [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
ap [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
ap [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
ap [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
ap [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
ap [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
ap [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
ap [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
ap [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
ap [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
ap [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
ap [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
ap [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
ap [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
ap [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
ap [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
ap [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
ap [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
ap [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
ap [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
ap [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
ap [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
ap [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
ap [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
ap [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
ap [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
ap [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
ap [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
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ap [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
ap [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
ap [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
ap [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
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