Abstract：
:In this paper, we introduce the BiKi Life Sciences suite. This software makes it easy for computational medicinal chemists to run ad hoc molecular dynamics protocols in a novel and task-oriented environment; as a notebook, BiKi (acronym of Binding Kinetics) keeps memory of any activity together with dependencies among them. It offers unique accelerated protein-ligand binding/unbinding methods and other useful tools to gain actionable knowledge from molecular dynamics simulations and to simplify the drug discovery process.
journal_name
J Chem Inf Modeljournal_title
Journal of chemical information and modelingauthors
Decherchi S,Bottegoni G,Spitaleri A,Rocchia W,Cavalli Adoi
10.1021/acs.jcim.7b00680subject
Has Abstractpub_date
2018-02-26 00:00:00pages
219-224issue
2eissn
1549-9596issn
1549-960Xjournal_volume
58pub_type
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