Journal of Chemical Theory and Computation This is an RSS file. You can use it to subscribe to this data in your favourite RSS reader or to display this data on your own website or blog.

[ASAP] WaterKit: Thermodynamic Profiling of Protein Hydration Sites
Journal of Chemical Theory and ComputationDOI: 10.1021/acs.jctc.2c01087 (Source: Journal of Chemical Theory and Computation)
Source: Journal of Chemical Theory and Computation - April 24, 2023 Category: Chemistry Authors: Jerome Eberhardt and Stefano Forli Source Type: research

[ASAP] Meta-GGA Density Functional Calculations on Atoms with Spherically Symmetric Densities in the Finite Element Formalism
Journal of Chemical Theory and ComputationDOI: 10.1021/acs.jctc.3c00183 (Source: Journal of Chemical Theory and Computation)
Source: Journal of Chemical Theory and Computation - April 21, 2023 Category: Chemistry Authors: Susi Lehtola Source Type: research

[ASAP] Development of a Data-Driven Integrative Model of a Bacterial Chromosome
Journal of Chemical Theory and ComputationDOI: 10.1021/acs.jctc.3c00118 (Source: Journal of Chemical Theory and Computation)
Source: Journal of Chemical Theory and Computation - April 21, 2023 Category: Chemistry Authors: Abdul Wasim, Palash Bera, and Jagannath Mondal Source Type: research

[ASAP] pbqff: Push-Button Quartic Force Fields
Journal of Chemical Theory and ComputationDOI: 10.1021/acs.jctc.3c00129 (Source: Journal of Chemical Theory and Computation)
Source: Journal of Chemical Theory and Computation - April 20, 2023 Category: Chemistry Authors: Brent R. Westbrook and Ryan C. Fortenberry Source Type: research

[ASAP] Solving Chemical Absorption Equilibria using Free Energy and Quantum Chemistry Calculations: Methodology, Limitations, and New Open-Source Software
Journal of Chemical Theory and ComputationDOI: 10.1021/acs.jctc.3c00144 (Source: Journal of Chemical Theory and Computation)
Source: Journal of Chemical Theory and Computation - April 20, 2023 Category: Chemistry Authors: H. Mert Polat, Fre ́dérick de Meyer, Céline Houriez, Othonas A. Moultos, and Thijs J. H. Vlugt Source Type: research

[ASAP] New Gradient Correction Scheme for Electronically Nonadiabatic Dynamics Involving Multiple Spin States
Journal of Chemical Theory and ComputationDOI: 10.1021/acs.jctc.2c01173 (Source: Journal of Chemical Theory and Computation)
Source: Journal of Chemical Theory and Computation - April 20, 2023 Category: Chemistry Authors: Yinan Shu, Linyao Zhang, Dihua Wu, Xiye Chen, Shaozeng Sun, and Donald G. Truhlar Source Type: research

[ASAP] Machine Learning-Driven Multiscale Modeling: Bridging the Scales with a Next-Generation Simulation Infrastructure
Journal of Chemical Theory and ComputationDOI: 10.1021/acs.jctc.2c01018 (Source: Journal of Chemical Theory and Computation)
Source: Journal of Chemical Theory and Computation - April 19, 2023 Category: Chemistry Authors: Helgi I. Ingo ́lfsson, Harsh Bhatia, Fikret Aydin, Tomas Oppelstrup, Cesar A. López, Liam G. Stanton, Timothy S. Carpenter, Sergio Wong, Francesco Di Natale, Xiaohua Zhang, Joseph Y. Moon, Christopher B. Stanley, Joseph R. Chavez, Kien Nguyen, Gautham Source Type: research

[ASAP] Hybrid Auxiliary Field Quantum Monte Carlo for Molecular Systems
Journal of Chemical Theory and ComputationDOI: 10.1021/acs.jctc.3c00038 (Source: Journal of Chemical Theory and Computation)
Source: Journal of Chemical Theory and Computation - April 18, 2023 Category: Chemistry Authors: Yixiao Chen, Linfeng Zhang, Weinan E, and Roberto Car Source Type: research

[ASAP] Drude Polarizable Lipid Force Field with Explicit Treatment of Long-Range Dispersion: Parametrization and Validation for Saturated and Monounsaturated Zwitterionic Lipids
Journal of Chemical Theory and ComputationDOI: 10.1021/acs.jctc.3c00203 (Source: Journal of Chemical Theory and Computation)
Source: Journal of Chemical Theory and Computation - April 18, 2023 Category: Chemistry Authors: Yalun Yu, Richard M. Venable, Jonathan Thirman, Payal Chatterjee, Anmol Kumar, Richard W. Pastor, Benoi ̂t Roux, Alexander D. MacKerell, Jr., and Jeffery B. Klauda Source Type: research

[ASAP] Protein Crowding and Cholesterol Increase Cell Membrane Viscosity in a Temperature Dependent Manner
Journal of Chemical Theory and ComputationDOI: 10.1021/acs.jctc.3c00060 (Source: Journal of Chemical Theory and Computation)
Source: Journal of Chemical Theory and Computation - April 18, 2023 Category: Chemistry Authors: Bala ́zs Fábián, Ilpo Vattulainen, and Matti Javanainen Source Type: research

[ASAP] Effect of Initial Conditions Sampling on Surface Hopping Simulations in the Ultrashort and Picosecond Time Range. Azomethane Photodissociation as a Case Study
Journal of Chemical Theory and ComputationDOI: 10.1021/acs.jctc.3c00024 (Source: Journal of Chemical Theory and Computation)
Source: Journal of Chemical Theory and Computation - April 18, 2023 Category: Chemistry Authors: Carlotta Pieroni, Filippo Becuzzi, Luigi Creatini, Giovanni Granucci, and Maurizio Persico Source Type: research

[ASAP] Transfer Learning Facilitates the Prediction of Polymer –Surface Adhesion Strength
Journal of Chemical Theory and ComputationDOI: 10.1021/acs.jctc.2c01314 (Source: Journal of Chemical Theory and Computation)
Source: Journal of Chemical Theory and Computation - April 17, 2023 Category: Chemistry Authors: Jiale Shi, Fahed Albreiki, Yamil J. Colo ́n, Samanvaya Srivastava, and Jonathan K. Whitmer Source Type: research

[ASAP] Enhanced Sampling for Free Energy Profiles with Post-Transition-State Bifurcations
Journal of Chemical Theory and ComputationDOI: 10.1021/acs.jctc.2c01271 (Source: Journal of Chemical Theory and Computation)
Source: Journal of Chemical Theory and Computation - April 17, 2023 Category: Chemistry Authors: Juno Nam and YounJoon Jung Source Type: research

[ASAP] Resolving Protein Conformational Plasticity and Substrate Binding via Machine Learning
Journal of Chemical Theory and ComputationDOI: 10.1021/acs.jctc.2c00932 (Source: Journal of Chemical Theory and Computation)
Source: Journal of Chemical Theory and Computation - April 17, 2023 Category: Chemistry Authors: Navjeet Ahalawat, Mohammad Sahil, and Jagannath Mondal Source Type: research

[ASAP] O –O Bond Formation and Oxygen Release in Photosystem II Are Enhanced by Spin-Exchange and Synergetic Coordination Interactions
Journal of Chemical Theory and ComputationDOI: 10.1021/acs.jctc.3c00163 (Source: Journal of Chemical Theory and Computation)
Source: Journal of Chemical Theory and Computation - April 17, 2023 Category: Chemistry Authors: Xitong Song and Binju Wang Source Type: research