CHARMM at 45: Enhancements in Accessibility, Functionality, and Speed

W Hwang and SL Austin and A Blondel and ED Boittier and S Boresch and M Buck and J Buckner and A Caflisch and HT Chang and X Cheng and YK Choi and JW Chu and MF Crowley and Q Cui and A Damjanovic and YQ Deng and M Devereux and XQ Ding and MF Feig and JL Gao and DR Glowacki and JE Gonzales and MB Hamaneh and ED Harder and RL Hayes and J Huang and YD Huang and PS Hudson and W Im and SM Islam and W Jiang and MR Jones and S Käser and FL Kearns and NR Kern and JB Klauda and T Lazaridis and J Lee and JA Lemkul and XR Liu and Y Luo and AD Jr MacKerell and DT Major and M Meuwly and K Nam and L Nilsson and V Ovchinnikov and E Paci and S Park and RW Pastor and AR Pittman and CB Post and S Prasad and JZ Pu and YF Qi and T Rathinavelan and DR Roe and B Roux and CN Rowley and JA Shen and AC Simmonett and AJ Sodt and K Töpfer and M Upadhyay and A van der Vaart and LI Vazquez-Salazar and RM Venable and LC Warrensford and HL Woodcock and YJ Wu and CL Brooks and BR III Brooks and M Karplus, JOURNAL OF PHYSICAL CHEMISTRY B, 128, 9976-10042 (2024).

DOI: 10.1021/acs.jpcb.4c04100

Since its inception nearly a half century ago, CHARMM has been playing a central role in computational biochemistry and biophysics. Commensurate with the developments in experimental research and advances in computer hardware, the range of methods and applicability of CHARMM have also grown. This review summarizes major developments that occurred after 2009 when the last review of CHARMM was published. They include the following: new faster simulation engines, accessible user interfaces for convenient workflows, and a vast array of simulation and analysis methods that encompass quantum mechanical, atomistic, and coarse-grained levels, as well as extensive coverage of force fields. In addition to providing the current snapshot of the CHARMM development, this review may serve as a starting point for exploring relevant theories and computational methods for tackling contemporary and emerging problems in biomolecular systems. CHARMM is freely available for academic and nonprofit research at https://academiccharmm.org/program.

Return to Publications page