PMID-sentid Pub_year Sent_text comp_official_name comp_offsetprotein_name organism prot_offset 29306291-0 2018 Dynamic exit-channel pathways of the microsolvated HOO-(H2O) + CH3Cl SN2 reaction: Reaction mechanisms at the atomic level from direct chemical dynamics simulations. Water 56-59 solute carrier family 38 member 5 Homo sapiens 69-72 29306291-1 2018 Microsolvated bimolecular nucleophilic substitution (SN2) reaction of monohydrated hydrogen peroxide anion [HOO-(H2O)] with methyl chloride (CH3Cl) has been investigated with direct chemical dynamics simulations at the M06-2X/6-31+G(d,p) level of theory. Water 113-116 solute carrier family 38 member 5 Homo sapiens 53-56 29306291-9 2018 Compared with the HOO- + CH3Cl SN2 reaction, indirect dynamic reaction mechanisms are enhanced by microsolvation for the HOO-(H2O) + CH3Cl SN2 reaction. Water 126-129 solute carrier family 38 member 5 Homo sapiens 31-34 29306291-9 2018 Compared with the HOO- + CH3Cl SN2 reaction, indirect dynamic reaction mechanisms are enhanced by microsolvation for the HOO-(H2O) + CH3Cl SN2 reaction. Water 126-129 solute carrier family 38 member 5 Homo sapiens 139-142 29306291-10 2018 On the basis of our simulations, further crossed molecular beam imaging experiments are highly suggested for the SN2 reactions of HOO- + CH3Cl and HOO-(H2O) + CH3Cl. Water 152-155 solute carrier family 38 member 5 Homo sapiens 113-116