Literature DB >> 32716185

CHARMM-GUI supports the Amber force fields.

Jumin Lee1, Manuel Hitzenberger2, Manuel Rieger2, Nathan R Kern1, Martin Zacharias2, Wonpil Im1.   

Abstract

As part of our ongoing efforts to support diverse force fields and simulation programs in CHARMM-GUI, this work presents the development of FF-Converter to prepare Amber simulation inputs with various Amber force fields within the current CHARMM-GUI workflow. The currently supported Amber force fields are ff14SB/ff19SB (protein), Bsc1 (DNA), OL3 (RNA), GLYCAM06 (carbohydrate), Lipid17 (lipid), GAFF/GAFF2 (small molecule), TIP3P/TIP4P-EW/OPC (water), and 12-6-4 ions, and more will be added if necessary. The robustness and usefulness of this new CHARMM-GUI extension are demonstrated by two exemplary systems: a protein/N-glycan/ligand/membrane system and a protein/DNA/RNA system. Currently, CHARMM-GUI supports the Amber force fields only for the Amber program, but we will expand the FF-Converter functionality to support other simulation programs that support the Amber force fields.

Entities:  

Year:  2020        PMID: 32716185     DOI: 10.1063/5.0012280

Source DB:  PubMed          Journal:  J Chem Phys        ISSN: 0021-9606            Impact factor:   3.488


  29 in total

1.  CHARMM-GUI Supports Hydrogen Mass Repartitioning and Different Protonation States of Phosphates in Lipopolysaccharides.

Authors:  Ya Gao; Jumin Lee; Iain Peter Shand Smith; Hwayoung Lee; Seonghoon Kim; Yifei Qi; Jeffery B Klauda; Göran Widmalm; Syma Khalid; Wonpil Im
Journal:  J Chem Inf Model       Date:  2021-01-14       Impact factor: 4.956

2.  Taking the Monte-Carlo gamble: How not to buckle under the pressure!

Authors:  Yessica K Gomez; Andrew M Natale; James Lincoff; Charles W Wolgemuth; John M Rosenberg; Michael Grabe
Journal:  J Comput Chem       Date:  2021-12-18       Impact factor: 3.376

3.  O-GlcNAcylation promotes pancreatic tumor growth by regulating malate dehydrogenase 1.

Authors:  Qiang Zhu; Hong Zhou; Liming Wu; Zhenyuan Lai; Didi Geng; Weiwei Yang; Jie Zhang; Zhiya Fan; Weijie Qin; Yong Wang; Ruhong Zhou; Wen Yi
Journal:  Nat Chem Biol       Date:  2022-07-25       Impact factor: 16.174

4.  CHARMM-GUI Implicit Solvent Modeler for Various Generalized Born Models in Different Simulation Programs.

Authors:  Kye Won Wang; Jumin Lee; Han Zhang; Donghyuk Suh; Wonpil Im
Journal:  J Phys Chem B       Date:  2022-09-18       Impact factor: 3.466

5.  Methotrexate recognition by the human reduced folate carrier SLC19A1.

Authors:  Nicholas J Wright; Justin G Fedor; Han Zhang; Pyeonghwa Jeong; Yang Suo; Jiho Yoo; Jiyong Hong; Wonpil Im; Seok-Yong Lee
Journal:  Nature       Date:  2022-09-07       Impact factor: 69.504

6.  CHARMM-GUI Free Energy Calculator for Absolute and Relative Ligand Solvation and Binding Free Energy Simulations.

Authors:  Seonghoon Kim; Hiraku Oshima; Han Zhang; Nathan R Kern; Suyong Re; Jumin Lee; Benoît Roux; Yuji Sugita; Wei Jiang; Wonpil Im
Journal:  J Chem Theory Comput       Date:  2020-10-28       Impact factor: 6.006

7.  Seeking the exclusive binding region of phenylalkylamine derivatives on human T-type calcium channels via homology modeling and molecular dynamics simulation approach.

Authors:  You Lu; Ming Li; Gi Young Lee; Na Zhao; Zhong Chen; Andrea Edwards; Kun Zhang
Journal:  Pharmacol Res Perspect       Date:  2021-05

8.  Pathways and Mechanism of Caffeine Binding to Human Adenosine A2A Receptor.

Authors:  Hung N Do; Sana Akhter; Yinglong Miao
Journal:  Front Mol Biosci       Date:  2021-04-27

9.  CHARMM-GUI Nanomaterial Modeler for Modeling and Simulation of Nanomaterial Systems.

Authors:  Yeol Kyo Choi; Nathan R Kern; Seonghan Kim; Krishan Kanhaiya; Yaser Afshar; Sun Hee Jeon; Sunhwan Jo; Bernard R Brooks; Jumin Lee; Ellad B Tadmor; Hendrik Heinz; Wonpil Im
Journal:  J Chem Theory Comput       Date:  2021-12-06       Impact factor: 6.006

10.  CHARMM-GUI Drude prepper for molecular dynamics simulation using the classical Drude polarizable force field.

Authors:  Abhishek A Kognole; Jumin Lee; Sang-Jun Park; Sunhwan Jo; Payal Chatterjee; Justin A Lemkul; Jing Huang; Alexander D MacKerell; Wonpil Im
Journal:  J Comput Chem       Date:  2021-12-07       Impact factor: 3.376

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