PMC:7441777 / 14821-15247 JSONTXT

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{"project":"LitCovid-PubTator","denotations":[{"id":"367","span":{"begin":30,"end":35},"obj":"Chemical"},{"id":"368","span":{"begin":60,"end":65},"obj":"Chemical"},{"id":"369","span":{"begin":236,"end":244},"obj":"Chemical"}],"attributes":[{"id":"A367","pred":"tao:has_database_id","subj":"367","obj":"MESH:D014867"},{"id":"A368","pred":"tao:has_database_id","subj":"368","obj":"MESH:D014867"},{"id":"A369","pred":"tao:has_database_id","subj":"369","obj":"MESH:D006859"}],"namespaces":[{"prefix":"Tax","uri":"https://www.ncbi.nlm.nih.gov/taxonomy/"},{"prefix":"MESH","uri":"https://id.nlm.nih.gov/mesh/"},{"prefix":"Gene","uri":"https://www.ncbi.nlm.nih.gov/gene/"},{"prefix":"CVCL","uri":"https://web.expasy.org/cellosaurus/CVCL_"}],"text":"3P (Price \u0026 Brooks III, 2004) water model, and nearly 38124 water molecules were needed to solvate each system. Subsequently, all solvated systems were neutralized by adding an appropriate number of Na+ ion. All bond lengths, including hydrogen atoms, were constrained by the SHAKE algorithm (Kräutler et al., 2001). This allows the usage of a 2 fs time-step. The non-bonded cut-off was set to 8 Å and the long range electrost"}

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{"project":"2_test","denotations":[{"id":"32720577-15549884-56195110","span":{"begin":24,"end":28},"obj":"15549884"}],"text":"3P (Price \u0026 Brooks III, 2004) water model, and nearly 38124 water molecules were needed to solvate each system. Subsequently, all solvated systems were neutralized by adding an appropriate number of Na+ ion. All bond lengths, including hydrogen atoms, were constrained by the SHAKE algorithm (Kräutler et al., 2001). This allows the usage of a 2 fs time-step. The non-bonded cut-off was set to 8 Å and the long range electrost"}