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Journal of Chemical Theory and Computation is a peer-reviewed journal published by American Chemical Society, covering Advanced Chemical Physics Studies, Spectroscopy and Quantum Chemical Studies, Protein Structure and Dynamics. Over its lifetime it has published 11,910 papers, which have received 628,728 citations.
| Publisher | American Chemical Society |
|---|---|
| Reference style | Superscript numbered (ACS) Superscript — small raised numerals in the text (1) Smith, A.; Jones, B.; Lee, C. A Representative Article Title. Journal of Chemical Theory and Computation 2023, 12, 45–58.
Formats any DOI in Journal of Chemical Theory and Computation style. No sign-up. |
| Publishes research in | Advanced Chemical Physics Studies Spectroscopy and Quantum Chemical Studies Protein Structure and Dynamics Machine Learning in Materials Science Photochemistry and Electron Transfer Studies |
| ISSN | 1549-9618 |
| Citation impact (2-yr) | 5.06 |
| h-index | 279 |
| i10-index | 7,992 |
| Top institutions publishing here | Centre National de la Recherche Scientifique |
| Journal website | pubs.acs.org |
| You get | A submission-ready PDF and the editable LaTeX source — ready to submit. |
Citations each year’s papers have accumulated so far — the most recent years are still building up.
Molecular simulation is an extremely useful, but computationally very expensive tool for studies of chemical and biomolecular systems. Here, we present a new implementation of our molecular simulation toolkit GROMACS which now both achieves extremely high performance on single processors from algorithmic optimizations and hand-coded routines and simultaneously scales very well on parallel machines. The…
Molecular mechanics is powerful for its speed in atomistic simulations, but an accurate force field is required. The Amber ff99SB force field improved protein secondary structure balance and dynamics from earlier force fields like ff99, but weaknesses in side chain rotamer and backbone secondary structure preferences have been identified. Here, we performed a complete refit…
We describe PTRAJ and its successor CPPTRAJ, two complementary, portable, and freely available computer programs for the analysis and processing of time series of three-dimensional atomic positions (i.e., coordinate trajectories) and the data therein derived. Common tools include the ability to manipulate the data to convert among trajectory formats, process groups of trajectories generated with…
While the quality of the current CHARMM22/CMAP additive force field for proteins has been demonstrated in a large number of applications, limitations in the model with respect to the equilibrium between the sampling of helical and extended conformations in folding simulations have been noted. To overcome this, as well as make other improvements in the…
MM-PBSA is a post-processing end-state method to calculate free energies of molecules in solution. MMPBSA.py is a program written in Python for streamlining end-state free energy calculations using ensembles derived from molecular dynamics (MD) or Monte Carlo (MC) simulations. Several implicit solvation models are available with MMPBSA.py, including the Poisson-Boltzmann Model, the Generalized Born Model,…
