JOURNAL ISSUE published 5 April 2020 in Journal of Computational Chemistry

Vorticity: Simplifying the analysis of the current density

JOURNAL ARTICLE published 15 November 2019 in Journal of Computational Chemistry

Research funded by Consejo Nacional de Ciencia y Tecnología (CB 284373)

Authors: José E. Barquera‐Lozada

LS-VISM: A software package for analysis of biomolecular solvation

JOURNAL ARTICLE published 30 May 2015 in Journal of Computational Chemistry

Research funded by National Science Foundation (DMS-1319731) | National Institutes of Health (R01GM096188,)

Authors: Shenggao Zhou | Li-Tien Cheng | Hui Sun | Jianwei Che | Joachim Dzubiella | Bo Li | J. Andrew McCammon

The tetracycline: Mg²⁺ complex: A molecular mechanics force field

JOURNAL ARTICLE published October 2006 in Journal of Computational Chemistry

Authors: Alexey Aleksandrov | Thomas Simonson

Reaching multi‐nanosecond timescales in combined QM/MM molecular dynamics simulations through parallel horsetail sampling

JOURNAL ARTICLE published 15 April 2017 in Journal of Computational Chemistry

Authors: Marilia T. C. Martins‐Costa | Manuel F. Ruiz‐López

Comprehensive ab initio calculation and simulation on the low‐lying electronic states of TlX (X = F, Cl, Br, I, and At)

JOURNAL ARTICLE published March 2009 in Journal of Computational Chemistry

Authors: Wenli Zou | Wenjian Liu

Implementation and testing of stable, fast implicit solvation in molecular dynamics using the smooth‐permittivity finite difference Poisson–Boltzmann method

JOURNAL ARTICLE published December 2004 in Journal of Computational Chemistry

Authors: Ninad V. Prabhu | Peijuan Zhu | Kim A. Sharp

Dielectric boundary smoothing in finite difference solutions of the poisson equation: An approach to improve accuracy and convergence

JOURNAL ARTICLE published September 1991 in Journal of Computational Chemistry

Authors: Malcolm E. Davis | J. Andrew McCammon

Quasi-Hamiltonian equations of motion for internal coordinate molecular dynamics of polymers

JOURNAL ARTICLE published August 1997 in Journal of Computational Chemistry

Authors: Alexey K. Mazur

Comparing the influence of explicit and implicit solvation models on site‐specific thermodynamic stability of proteins

JOURNAL ARTICLE published 30 September 2023 in Journal of Computational Chemistry

Research funded by Samsung Science and Technology Foundation (SSTF‐BA1401‐52)

Authors: Myung Keun Cho | Song‐Ho Chong | Sihyun Ham | Seokmin Shin

Issue Information

JOURNAL ARTICLE published 30 September 2023 in Journal of Computational Chemistry

Back Cover

JOURNAL ARTICLE published 5 April 2023 in Journal of Computational Chemistry

Authors: Sara Sadat Karachi | Kiamars Eskandari

Editorial Board, Volume 37, Issue 13

JOURNAL ARTICLE published 15 May 2016 in Journal of Computational Chemistry

Cover Image, Volume 40, Issue 26

JOURNAL ARTICLE published 5 October 2019 in Journal of Computational Chemistry

ESCAPE: A novel approach for a fast estimation of dynamic correlation energies: Application to large organic molecules

JOURNAL ARTICLE published 30 October 2019 in Journal of Computational Chemistry

Authors: Lisa Warczinski | Robert Franke | Volker Staemmler

Computational Assessment of MLCT versus MC Stabilities in First‐to‐Third‐Row d⁶ Pseudo‐Octahedral Transition Metal Complexes

JOURNAL ARTICLE published 15 October 2019 in Journal of Computational Chemistry

Research funded by Agence Nationale de la Recherche (ANR‐10‐LABX‐0026,ANR‐15‐CE29‐0027‐01)

Authors: Aymerick Batlogg | Maria Fumanal

Issue Information

JOURNAL ARTICLE published 5 September 2019 in Journal of Computational Chemistry

Multidimensional virtual‐system coupled canonical molecular dynamics to compute free‐energy landscapes of peptide multimer assembly

JOURNAL ARTICLE published 30 October 2019 in Journal of Computational Chemistry

Research funded by Japan Society for the Promotion of Science (JP16K05517,JP16K14711,JP16K18526,JP24118008)

Authors: Tomonori Hayami | Junichi Higo | Haruki Nakamura | Kota Kasahara

Cover Image, Volume 41, Issue 4

JOURNAL ARTICLE published 5 February 2020 in Journal of Computational Chemistry

MyMolDB: A micromolecular database solution with open source and free components

JOURNAL ARTICLE published October 2011 in Journal of Computational Chemistry

Research funded by The National Natural Sciences Foundation of China (30973634,21072185,81073014)

Authors: Bing Xia | Zheng‐Fu Tai | Yu‐Cheng Gu | Bang‐Jing Li | Li‐Sheng Ding | Yan Zhou