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Journal of Chemical Theory and Computation: Latest Articles (ACS Publications)



latest articles published in Journal of Chemical Theory and Computation



Copyright: Copyright 2016 American Chemical Society
 



Computational Methods for Configurational Entropy Using Internal and Cartesian Coordinates

Fri, 02 Dec 2016 18:49:35 GMT2016-12-02T18:49:35Z

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Journal of Chemical Theory and Computation
DOI: 10.1021/acs.jctc.6b00563
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Automatic Generation of Intermolecular Potential Energy Surfaces

Fri, 02 Dec 2016 14:35:03 GMT2016-12-02T14:35:03Z

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Journal of Chemical Theory and Computation
DOI: 10.1021/acs.jctc.6b00913
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A Fractionally Ionic Approach to Polarizability and van der Waals Many-Body Dispersion Calculations

Thu, 01 Dec 2016 21:29:55 GMT2016-12-01T21:29:55Z

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Journal of Chemical Theory and Computation
DOI: 10.1021/acs.jctc.6b00925
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Parameterless Stopping Criteria for Recursive Density Matrix Expansions

Thu, 01 Dec 2016 15:00:49 GMT2016-12-01T15:00:49Z

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Journal of Chemical Theory and Computation
DOI: 10.1021/acs.jctc.6b00626
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Nonadiabatic Molecular Dynamics with Tight-Binding Fragment Molecular Orbitals

Thu, 01 Dec 2016 12:10:40 GMT2016-12-01T12:10:40Z

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Journal of Chemical Theory and Computation
DOI: 10.1021/acs.jctc.6b00955
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When is the Fukui Function Not Normalized? The Danger of Inconsistent Energy Interpolation Models in Density Functional Theory

Wed, 30 Nov 2016 15:19:44 GMT2016-11-30T15:19:44Z

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Journal of Chemical Theory and Computation
DOI: 10.1021/acs.jctc.6b00494
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Amplitude Determinant Coupled Cluster with Pairwise Doubles

Wed, 30 Nov 2016 15:07:44 GMT2016-11-30T15:07:44Z

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Journal of Chemical Theory and Computation
DOI: 10.1021/acs.jctc.6b00812
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Multiconformation, Density Functional Theory-Based pKa Prediction in Application to Large, Flexible Organic Molecules with Diverse Functional Groups

Tue, 29 Nov 2016 20:58:20 GMT2016-11-29T20:58:20Z

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Journal of Chemical Theory and Computation
DOI: 10.1021/acs.jctc.6b00805
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Assessing the Accuracy of Across-the-Scale Methods for Predicting Carbohydrate Conformational Energies for the Examples of Glucose and α-Maltose

Tue, 29 Nov 2016 14:37:46 GMT2016-11-29T14:37:46Z

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Journal of Chemical Theory and Computation
DOI: 10.1021/acs.jctc.6b00876
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A Nonorthogonal State-Interaction Approach for Matrix Product State Wave Functions

Mon, 28 Nov 2016 16:08:02 GMT2016-11-28T16:08:02Z

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Journal of Chemical Theory and Computation
DOI: 10.1021/acs.jctc.6b00889
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A Maximum-Caliber Approach to Predicting Perturbed Folding Kinetics Due to Mutations

Wed, 23 Nov 2016 19:12:27 GMT2016-11-23T19:12:27Z

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Journal of Chemical Theory and Computation
DOI: 10.1021/acs.jctc.6b00938
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Zero-Point Energy Leakage in Quantum Thermal Bath Molecular Dynamics Simulations

Wed, 23 Nov 2016 11:50:56 GMT2016-11-23T11:50:56Z

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Journal of Chemical Theory and Computation
DOI: 10.1021/acs.jctc.6b00684
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The Allostery Landscape: Quantifying Thermodynamic Couplings in Biomolecular Systems

Tue, 22 Nov 2016 20:27:06 GMT2016-11-22T20:27:06Z

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Journal of Chemical Theory and Computation
DOI: 10.1021/acs.jctc.6b00841
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GPU-Accelerated Exploration of Biomolecular Energy Landscapes

Tue, 22 Nov 2016 14:10:18 GMT2016-11-22T14:10:18Z

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Journal of Chemical Theory and Computation
DOI: 10.1021/acs.jctc.6b00934
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Hierarchical Time-Lagged Independent Component Analysis: Computing Slow Modes and Reaction Coordinates for Large Molecular Systems

Tue, 22 Nov 2016 13:07:47 GMT2016-11-22T13:07:47Z

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Journal of Chemical Theory and Computation
DOI: 10.1021/acs.jctc.6b00738
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Training and Validation of a Liquid-Crystalline Phospholipid Bilayer Force Field

Mon, 21 Nov 2016 19:04:58 GMT2016-11-21T19:04:58Z

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Journal of Chemical Theory and Computation
DOI: 10.1021/acs.jctc.6b00801
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Multiscale Simulations of a Two-Pore Potassium Channel

Fri, 18 Nov 2016 21:39:38 GMT2016-11-18T21:39:38Z

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Journal of Chemical Theory and Computation
DOI: 10.1021/acs.jctc.6b00972
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Molecular Basis for Differential Patterns of Drug Resistance in Influenza N1 and N2 Neuraminidase

Thu, 17 Nov 2016 18:04:31 GMT2016-11-17T18:04:31Z

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Journal of Chemical Theory and Computation
DOI: 10.1021/acs.jctc.6b00703
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Where Does the Density Localize? Convergent Behavior for Global Hybrids, Range Separation, and DFT+U

Wed, 16 Nov 2016 21:44:25 GMT2016-11-16T21:44:25Z

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Journal of Chemical Theory and Computation
DOI: 10.1021/acs.jctc.6b00937
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Ensemble-Average Representation of Pt Clusters in Conditions of Catalysis Accessed through GPU Accelerated Deep Neural Network Fitting Global Optimization

Wed, 16 Nov 2016 21:12:48 GMT2016-11-16T21:12:48Z

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Journal of Chemical Theory and Computation
DOI: 10.1021/acs.jctc.6b00994
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Toward Automatic Rhodopsin Modeling as a Tool for High-Throughput Computational Photobiology

Tue, 15 Nov 2016 21:39:20 GMT2016-11-15T21:39:20Z

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Journal of Chemical Theory and Computation
DOI: 10.1021/acs.jctc.6b00367
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Acceleration of Relativistic Electron Dynamics by Means of X2C Transformation: Application to the Calculation of Nonlinear Optical Properties

Tue, 15 Nov 2016 21:38:52 GMT2016-11-15T21:38:52Z

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Journal of Chemical Theory and Computation
DOI: 10.1021/acs.jctc.6b00740
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Structure, Thermodynamics, and Folding Pathways for a Tryptophan Zipper as a Function of Local Rigidification

Tue, 15 Nov 2016 19:46:43 GMT2016-11-15T19:46:43Z

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Journal of Chemical Theory and Computation
DOI: 10.1021/acs.jctc.6b00734
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Two New Methods To Generate Internal Coordinates for Molecular Wave Packet Dynamics in Reduced Dimensions

Tue, 15 Nov 2016 05:39:01 GMT2016-11-15T05:39:01Z

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Journal of Chemical Theory and Computation
DOI: 10.1021/acs.jctc.6b00800
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Investigation into Biological Environments through (Non)linear Optics: A Multiscale Study of Laurdan Derivatives

Tue, 15 Nov 2016 12:14:01 GMT2016-11-15T12:14:01Z

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Journal of Chemical Theory and Computation
DOI: 10.1021/acs.jctc.6b00906
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Clustered Low-Rank Tensor Format: Introduction and Application to Fast Construction of Hartree–Fock Exchange

Tue, 15 Nov 2016 12:13:33 GMT2016-11-15T12:13:33Z

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Journal of Chemical Theory and Computation
DOI: 10.1021/acs.jctc.6b00884
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Coarse-Grained Simulations Complemented by Atomistic Molecular Dynamics Provide New Insights into Folding and Unfolding of Human Telomeric G-Quadruplexes

Fri, 11 Nov 2016 16:56:03 GMT2016-11-11T16:56:03Z

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Journal of Chemical Theory and Computation
DOI: 10.1021/acs.jctc.6b00667
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Probing Hydration Patterns in Class-A GPCRs via Biased MD: The A2A Receptor

Thu, 10 Nov 2016 20:32:50 GMT2016-11-10T20:32:50Z

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Journal of Chemical Theory and Computation
DOI: 10.1021/acs.jctc.6b00475
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Uncovering Large-Scale Conformational Change in Molecular Dynamics without Prior Knowledge

Thu, 10 Nov 2016 20:11:51 GMT2016-11-10T20:11:51Z

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Journal of Chemical Theory and Computation
DOI: 10.1021/acs.jctc.6b00757
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Linear Absorption Spectra from Explicitly Time-Dependent Equation-of-Motion Coupled-Cluster Theory

Thu, 10 Nov 2016 13:00:10 GMT2016-11-10T13:00:10Z

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Journal of Chemical Theory and Computation
DOI: 10.1021/acs.jctc.6b00796
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TMFFA Two-Bead Multipole Force Field for Coarse-Grained Molecular Dynamics Simulation of Protein

Wed, 09 Nov 2016 12:43:51 GMT2016-11-09T12:43:51Z

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Journal of Chemical Theory and Computation
DOI: 10.1021/acs.jctc.6b00769
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Simulating Surface-Enhanced Hyper-Raman Scattering Using Atomistic Electrodynamics-Quantum Mechanical Models

Mon, 07 Nov 2016 21:02:26 GMT2016-11-07T21:02:26Z

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Journal of Chemical Theory and Computation
DOI: 10.1021/acs.jctc.6b00940
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Simultaneous Optimization of Biomolecular Energy Functions on Features from Small Molecules and Macromolecules

Mon, 07 Nov 2016 14:15:00 GMT2016-11-07T14:15:00Z

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Journal of Chemical Theory and Computation
DOI: 10.1021/acs.jctc.6b00819
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Implicit Solvent Model for Million-Atom Atomistic Simulations: Insights into the Organization of 30-nm Chromatin Fiber

Mon, 07 Nov 2016 12:12:49 GMT2016-11-07T12:12:49Z

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Journal of Chemical Theory and Computation
DOI: 10.1021/acs.jctc.6b00712
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Fock-Matrix Corrections in Density Functional Theory and Use in Embedded Mean-Field Theory

Fri, 04 Nov 2016 21:28:37 GMT2016-11-04T21:28:37Z

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Journal of Chemical Theory and Computation
DOI: 10.1021/acs.jctc.6b00685
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Different QM/MM Approaches To Elucidate Enzymatic Reactions: Case Study on ppGalNAcT2

Fri, 04 Nov 2016 21:09:01 GMT2016-11-04T21:09:01Z

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Journal of Chemical Theory and Computation
DOI: 10.1021/acs.jctc.6b00531
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When are Many-Body Effects Significant?

Fri, 04 Nov 2016 20:23:58 GMT2016-11-04T20:23:58Z

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Journal of Chemical Theory and Computation
DOI: 10.1021/acs.jctc.6b00864
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Hierarchical Protein Free Energy Landscapes from Variationally Enhanced Sampling

Fri, 04 Nov 2016 15:37:23 GMT2016-11-04T15:37:23Z

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Journal of Chemical Theory and Computation
DOI: 10.1021/acs.jctc.6b00786
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Absorption and Fluorescence Lineshape Theory for Polynomial Potentials

Fri, 04 Nov 2016 15:36:01 GMT2016-11-04T15:36:01Z

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Journal of Chemical Theory and Computation
DOI: 10.1021/acs.jctc.6b00997
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Large-Scale Cubic-Scaling Random Phase Approximation Correlation Energy Calculations Using a Gaussian Basis

Fri, 04 Nov 2016 14:34:09 GMT2016-11-04T14:34:09Z

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Journal of Chemical Theory and Computation
DOI: 10.1021/acs.jctc.6b00840
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Role of Electron Correlation along the Water Splitting Reaction

Fri, 04 Nov 2016 13:28:30 GMT2016-11-04T13:28:30Z

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Journal of Chemical Theory and Computation
DOI: 10.1021/acs.jctc.6b00632
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A Hybrid Monte Carlo Scheme for Multibackbone Protein Design

Fri, 04 Nov 2016 12:25:18 GMT2016-11-04T12:25:18Z

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Journal of Chemical Theory and Computation
DOI: 10.1021/acs.jctc.6b00421
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Scaling Atomic Partial Charges of Carbonate Solvents for Lithium Ion Solvation and Diffusion

Tue, 01 Nov 2016 20:48:51 GMT2016-11-01T20:48:51Z

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Journal of Chemical Theory and Computation
DOI: 10.1021/acs.jctc.6b00824
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Multiscale Coarse-Graining of Polarizable Models through Force-Matched Dipole Fluctuations

Mon, 31 Oct 2016 18:52:03 GMT2016-10-31T18:52:03Z

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Journal of Chemical Theory and Computation
DOI: 10.1021/acs.jctc.6b00538
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