PMID-sentid Pub_year Sent_text comp_official_name comp_offsetprotein_name organism prot_offset 19198902-7 2009 In order to elucidate the physical origins of this phenomenon, i.e. to analyze how the modification of adenine by hydroxyl radical is reflected in the change of intermolecular interaction energy components, a variational-perturbational decomposition scheme was applied at the MP2/aug-cc-pVDZ level of theory. Hydroxyl Radical 114-130 tryptase pseudogene 1 Homo sapiens 276-279 19830768-1 2009 The effect of a single water molecule on the reaction mechanism of the gas-phase reaction between formic acid and the hydroxyl radical was investigated with high-level quantum mechanical calculations using DFT-B3LYP, MP2 and CCSD(T) theoretical approaches in concert with the 6-311+G(2df,2p) and aug-cc-pVTZ basis sets. Hydroxyl Radical 118-134 tryptase pseudogene 1 Homo sapiens 217-220 31815490-13 2020 The 200 picoseconds NVT well-tempered metadynamics at 300 K has been simulated to compute the OSV-MP2 rotational free energy surface of coupled hydroxyl and methyl rotors for ethanol molecule. Hydroxyl Radical 144-152 tryptase pseudogene 1 Homo sapiens 98-101 28327537-7 2017 MP2MDCS and MP4MDCS with more than 90% scavenging indices both had great scavenging ability on hydroxyl radicals or DPPH radicals. Hydroxyl Radical 95-112 tryptase pseudogene 1 Homo sapiens 0-3 20681542-2 2010 The gas phase reaction between nitric acid and hydroxyl radical, without and with a single water molecule, has been investigated theoretically using the DFT-B3LYP, MP2, QCISD, and CCSD(T) theoretical approaches with the 6-311+G(2df,2p) and aug-cc-pVTZ basis sets. Hydroxyl Radical 47-63 tryptase pseudogene 1 Homo sapiens 164-167 15291585-2 2004 The gas phase reaction between formic acid and hydroxyl radical has been investigated with high level quantum mechanical calculations using DFT-B3LYP, MP2, CASSCF, QCISD, and CCSD(T) theoretical approaches in connection with the 6-311+G(2df,2p) and aug-cc-pVTZ basis sets. Hydroxyl Radical 47-63 tryptase pseudogene 1 Homo sapiens 151-154 11254205-3 2001 In the present study, the process of proton transfer between hydroxyl and imidazole groups, a model of the crucial step in the hydrolysis of RNA by the enzymes of the RNase A family, is investigated at the quantum mechanical level of density functional theory and perturbation theory at the MP2 level. Hydroxyl Radical 61-69 tryptase pseudogene 1 Homo sapiens 291-294