J
Joshua Buckner
Researcher at University of Michigan
Publications - 3
Citations - 2198
Joshua Buckner is an academic researcher from University of Michigan. The author has contributed to research in topics: Workflow & Chemistry. The author has an hindex of 1, co-authored 2 publications receiving 1275 citations.
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Journal ArticleDOI
CHARMM-GUI Input Generator for NAMD, Gromacs, Amber, Openmm, and CHARMM/OpenMM Simulations using the CHARMM36 Additive Force Field
Jumin Lee,Xi Cheng,Jason M. Swails,Min Sun Yeom,Peter Eastman,Justin A. Lemkul,Shuai Wei,Joshua Buckner,Jong Cheol Jeong,Yifei Qi,Sunhwan Jo,Vijay S. Pande,David A. Case,Charles L. Brooks,Alexander D. MacKerell,Jeffery B. Klauda,Wonpil Im +16 more
TL;DR: The optimal simulation protocol for each program has been implemented in CHARMM-GUI and is expected to be applicable to the remainder of the additive C36 FF including the proteins, nucleic acids, carbohydrates, and small molecules.
Journal ArticleDOI
BLaDE: A Basic Lambda Dynamics Engine for GPU-Accelerated Molecular Dynamics Free Energy Calculations.
TL;DR: In this paper, a lambda dynamics engine (BLaDE) was proposed to enable alchemical free energy simulations, including multisite λ dynamics (MSλD) simulations, on graphical processor units.
Journal ArticleDOI
pyCHARMM: Embedding CHARMM Functionality in a Python Framework.
TL;DR: The pyCHARMM project as mentioned in this paper is a Python-based platform for the development of comprehensive and complex workflows utilizing Python and its extensive functionality as well as an optimal platform for users to learn molecular modeling methods and practices within a Pythonfriendly environment such as Jupyter Notebooks.