PMC:7441777 / 17285-17566 JSONTXT

{"project":"LitCovid-PD-CLO","denotations":[{"id":"T110","span":{"begin":68,"end":71},"obj":"http://purl.obolibrary.org/obo/CLO_0004265"},{"id":"T111","span":{"begin":88,"end":93},"obj":"http://purl.obolibrary.org/obo/CLO_0008922"},{"id":"T112","span":{"begin":88,"end":93},"obj":"http://purl.obolibrary.org/obo/CLO_0050052"}],"text":"The MM-PBSA scheme can briefly be described as follows: (1) ΔGbind=ΔH−TΔS≈ΔEMM+ΔGsolv−TΔS (2) ΔEMM=ΔEinternal+ΔEelec+ΔEvdW (3) ΔGsolv=ΔGpol+ΔGnp where ΔEMM, ΔGsolv, TΔS are the changes in molecular mechanical energy, solvation free energy, and conformational entropy, respectively."}

{"project":"LitCovid-PD-CHEBI","denotations":[{"id":"T256","span":{"begin":4,"end":6},"obj":"Chemical"}],"attributes":[{"id":"A256","pred":"chebi_id","subj":"T256","obj":"http://purl.obolibrary.org/obo/CHEBI_53458"},{"id":"A257","pred":"chebi_id","subj":"T256","obj":"http://purl.obolibrary.org/obo/CHEBI_74707"}],"text":"The MM-PBSA scheme can briefly be described as follows: (1) ΔGbind=ΔH−TΔS≈ΔEMM+ΔGsolv−TΔS (2) ΔEMM=ΔEinternal+ΔEelec+ΔEvdW (3) ΔGsolv=ΔGpol+ΔGnp where ΔEMM, ΔGsolv, TΔS are the changes in molecular mechanical energy, solvation free energy, and conformational entropy, respectively."}

{"project":"LitCovid-PubTator","denotations":[{"id":"392","span":{"begin":7,"end":11},"obj":"Chemical"}],"attributes":[{"id":"A392","pred":"tao:has_database_id","subj":"392","obj":"MESH:C437084"}],"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":"The MM-PBSA scheme can briefly be described as follows: (1) ΔGbind=ΔH−TΔS≈ΔEMM+ΔGsolv−TΔS (2) ΔEMM=ΔEinternal+ΔEelec+ΔEvdW (3) ΔGsolv=ΔGpol+ΔGnp where ΔEMM, ΔGsolv, TΔS are the changes in molecular mechanical energy, solvation free energy, and conformational entropy, respectively."}

{"project":"LitCovid-sentences","denotations":[{"id":"T176","span":{"begin":0,"end":281},"obj":"Sentence"}],"namespaces":[{"prefix":"_base","uri":"http://pubannotation.org/ontology/tao.owl#"}],"text":"The MM-PBSA scheme can briefly be described as follows: (1) ΔGbind=ΔH−TΔS≈ΔEMM+ΔGsolv−TΔS (2) ΔEMM=ΔEinternal+ΔEelec+ΔEvdW (3) ΔGsolv=ΔGpol+ΔGnp where ΔEMM, ΔGsolv, TΔS are the changes in molecular mechanical energy, solvation free energy, and conformational entropy, respectively."}