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GridMol2.0: Implementation and Application of Linear-scale Quantum Mechanics Methods and Molecular Visualization
  • +4
  • Baohua Zhang,
  • Yingjin Ma,
  • Xinsheng Jin,
  • Ying Wang,
  • Bingbing Suo,
  • Xiao He,
  • Zhong Jin
Baohua Zhang
Computer Network Information Center Chinese Academy of Sciences
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Yingjin Ma
Computer Network Information Center Chinese Academy of Sciences
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Xinsheng Jin
East China Normal University
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Ying Wang
East China Normal University
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Bingbing Suo
Institute of Modern Physics
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Xiao He
East China Normal University
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Zhong Jin
Computer Network Information Center Chinese Academy of Sciences
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Peer review status:ACCEPTED

03 Mar 2020Submitted to International Journal of Quantum Chemistry
04 Mar 2020Submission Checks Completed
04 Mar 2020Assigned to Editor
05 Mar 2020Reviewer(s) Assigned
06 Apr 2020Review(s) Completed, Editorial Evaluation Pending
08 Apr 2020Editorial Decision: Revise Major
11 May 20201st Revision Received
12 May 2020Assigned to Editor
12 May 2020Submission Checks Completed
27 May 2020Reviewer(s) Assigned
21 Jun 2020Review(s) Completed, Editorial Evaluation Pending
22 Jun 2020Editorial Decision: Revise Minor
28 Jun 20202nd Revision Received
29 Jun 2020Submission Checks Completed
29 Jun 2020Assigned to Editor
03 Jul 2020Reviewer(s) Assigned
03 Jul 2020Review(s) Completed, Editorial Evaluation Pending
03 Jul 2020Editorial Decision: Accept

Abstract

GridMol is a “one-stop” platform for molecular modeling, scientific computing and molecular visualization aided by High Performance Computing Environment. GridMol version 2.0 emphatically introduces two unique features, the first is fragment-based linear scaling quantum chemistry methods, such as molecular fractionation with conjugate caps and fragment molecular orbital methods; the second is visualization of computational processes, such as structural optimization and intrinsic reaction coordinate calculation. Compared with version 1.0, fragment-based linear scaling quantum chemistry methods implemented in GridMol version 2.0 can be used as a useful tool for performing quantum calculations for large molecular systems to explore the mechanisms involved in protein–ligand or targeted-drug interactions.