cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.11588/data/aa3uaq/v4gc02
title: ethylamine_rad_1.pdb

description: :unav
DOI: 10.11588/data/aa3uaq/avaj5u
title: methanimine_rad.log

description: :unav
DOI: 10.11588/data/aa3uaq/bbj6xf
title: benzene_rad_1.xyz

description: :unav
DOI: 10.11588/data/aa3uaq/gvjkj1
title: nma_rad_1.pdb

description: :unav
DOI: 10.11588/data/aa3uaq/itldpp
title: methylamine_rad_1.log

description: :unav
DOI: 10.11588/data/aa3uaq/kv83ai
title: methylamine.com

description: :unav
DOI: 10.11588/data/aa3uaq/uroztw
title: Gly_AceNme_alpha.com

description: :unav
DOI: 10.11588/data/aa3uaq/4cfutq
title: Ser_alpha_1.log

description: :unav
DOI: 10.11588/data/aa3uaq/aqvqwu
title: ethanol_1.pdb

description: :unav
DOI: 10.11588/data/aa3uaq/lyybb1
title: Cys_alpha_1.xyz

description: :unav
DOI: 10.11588/data/aa3uaq/niwd5u
title: benzene_1.log

description: :unav
DOI: 10.11588/data/aa3uaq/rny1xc
title: all.done

description: :unav
DOI: 10.11588/data/aa3uaq/3vnibe
title: Hatom.log

description: :unav
DOI: 10.11588/data/aa3uaq/3ybsjf
title: Asn_1.log

description: :unav
DOI: 10.11588/data/aa3uaq/ec7lx6
title: Glu_charged_beta_two_opposite.log

description: :unav
DOI: 10.11588/data/aa3uaq/kj0qd4
title: propane_rad_1.log

description: :unav
DOI: 10.11588/data/aa3uaq/lejcrm
title: Asn_1.xyz

description: :unav
DOI: 10.11588/data/aa3uaq/t6al2l
title: propane.log

description: :unav
DOI: 10.11588/data/aa3uaq/tu8xgl
title: propane_rad.com

description: :unav
DOI: 10.11588/data/aa3uaq/v2csp2
title: ala_alpha.xyz

description: :unav
DOI: 10.11588/data/aa3uaq/wfejjv
title: Thr_beta_onO_1.xyz

description: :unav
DOI: 10.11588/data/aa3uaq/9jl2sj
title: ethylamine.com

description: :unav
DOI: 10.11588/data/aa3uaq/fdesdw
title: propane.com

description: :unav
DOI: 10.11588/data/aa3uaq/kkaemz
title: Gly_alpha.xyz

description: :unav
DOI: 10.11588/data/aa3uaq/n6u7lf
title: Gly_rad_oneway.com

description: :unav
DOI: 10.11588/data/aa3uaq/o94wkn
title: transitionstate

description: :unav
DOI: 10.11588/data/aa3uaq/tmqxos
title: ethylamine_rad_1.xyz

description: :unav
DOI: 10.11588/data/aa3uaq/3hu8aj
title: Gly.log

description: :unav
DOI: 10.11588/data/aa3uaq/ab98su
title: ethanethiol_rad.log

description: :unav
DOI: 10.11588/data/aa3uaq/hkinug
title: isopropanol.com

description: :unav
DOI: 10.11588/data/aa3uaq/jtscyo
title: acetamide_rad_1.log

description: :unav
DOI: 10.11588/data/aa3uaq/wjqjmh
title: dimethylamine

description: :unav
DOI: 10.11588/data/aa3uaq/9oumyj
title: Asp_alpha_1.com

description: :unav
DOI: 10.11588/data/aa3uaq/bzszbt
title: AceNme_NCterm_1.log

description: :unav
DOI: 10.11588/data/aa3uaq/pcef3f
title: ethanol_rad_1.pdb

description: :unav
DOI: 10.11588/data/aa3uaq/pvzh83
title: Val_alpha_1.log

description: :unav
DOI: 10.11588/data/aa3uaq/vmq5tx
title: benzene_rad.com

description: :unav
DOI: 10.11588/data/aa3uaq/05dczf
title: methane_rad.log

description: :unav
DOI: 10.11588/data/aa3uaq/2ogkah
title: methanol_onC_1.log

description: :unav
DOI: 10.11588/data/aa3uaq/aav33y
title: isopropanol.log

description: :unav
DOI: 10.11588/data/aa3uaq/bvrcxj
title: ala_pure_1.pdb

description: :unav
DOI: 10.11588/data/aa3uaq/hokpbi
title: methylamine_onN.com

description: :unav
DOI: 10.11588/data/aa3uaq/pmeqmh
title: Cys_sulphur_distorted_two_1.com

description: :unav
DOI: 10.11588/data/aa3uaq/aeuczx
title: ala_pure_rad.log

description: :unav
DOI: 10.11588/data/aa3uaq/et72wi
title: acetamide_1.log

description: :unav
DOI: 10.11588/data/aa3uaq/ffzb56
title: Glu_charged_alpha.log

description: :unav
DOI: 10.11588/data/aa3uaq/kpdme7
title: Gly_1.log

description: :unav
DOI: 10.11588/data/aa3uaq/acysti
title: ethanethiol_rad.com

description: :unav
DOI: 10.11588/data/aa3uaq/drdodj
title: ethane_rad.com

description: :unav
DOI: 10.11588/data/aa3uaq/lpk4ec
title: Glu_uncharged_carboxy.log

description: :unav
DOI: 10.11588/data/aa3uaq/mcbhm2
title: Asp_uncharged_alpha_oneway_1.log

description: :unav
DOI: 10.11588/data/aa3uaq/nzf7wx
title: ala_pure.xyz

description: :unav
DOI: 10.11588/data/aa3uaq/q0q36z
title: ethylbenzene.log

description: :unav
DOI: 10.11588/data/aa3uaq/69shht
title: ethane.log

description: :unav
DOI: 10.11588/data/aa3uaq/mchpk8
title: Ser_beta_onO_1.log

description: :unav
DOI: 10.11588/data/aa3uaq/ojnk04
title: ethylamine_1.pdb

description: :unav
DOI: 10.11588/data/aa3uaq/rtv1dk
title: formamide_rad_two_1.pdb

description: :unav
DOI: 10.11588/data/aa3uaq/xh9vck
title: AceNme_NNterm_1.com

description: :unav
DOI: 10.11588/data/aa3uaq/zlgyje
title: Thr_1.log

description: :unav
DOI: 10.11588/data/aa3uaq/0mxape
title: Cys_alpha_1.log

description: :unav
DOI: 10.11588/data/aa3uaq/kzvvdo
title: Asn_1.com

description: :unav
DOI: 10.11588/data/aa3uaq/nhbuzn
title: Gln_1.xyz

description: :unav
DOI: 10.11588/data/aa3uaq/wqkvpp
title: phenol_rad_1.log

description: :unav
DOI: 10.11588/data/aa3uaq/xbetof
title: Cys_beta_one_1.com

description: :unav
DOI: 10.11588/data/aa3uaq/3ugdhx
title: Ile_1.log

description: :unav
DOI: 10.11588/data/aa3uaq/cs2nlr
title: nma_rad_1.xyz

description: :unav
DOI: 10.11588/data/aa3uaq/ikbhev
title: isopropanol_onC_1.pdb

description: :unav
DOI: 10.11588/data/aa3uaq/npz34d
title: dma.com

description: :unav
DOI: 10.11588/data/aa3uaq/omiqex
title: methanol_onC_1.xyz

description: :unav
DOI: 10.11588/data/aa3uaq/r6odny
title: nmf_rad_1.log

description: :unav
DOI: 10.11588/data/aa3uaq/4ngayz
title: ala_pure_1.xyz

description: :unav
DOI: 10.11588/data/aa3uaq/btejbz
title: dma_1.pdb

description: :unav
DOI: 10.11588/data/aa3uaq/enmldx
title: formamide.com

description: :unav
DOI: 10.11588/data/aa3uaq/gid0jr
title: formamide_rad_one_opposite_1.pdb

description: :unav
DOI: 10.11588/data/aa3uaq/s4skak
title: tbu_amine_rad_1.pdb

description: :unav
DOI: 10.11588/data/aa3uaq/7xguqc
title: methanol_onO_1.xyz

description: :unav
DOI: 10.11588/data/aa3uaq/ftoyn8
title: methylamine_rad_1.pdb

description: :unav
DOI: 10.11588/data/aa3uaq/tkay5o
title: pyrrol_rad_1.xyz

description: :unav
DOI: 10.11588/data/aa3uaq/vqclhc
title: nma.com

description: :unav
DOI: 10.11588/data/aa3uaq/enpsv9
title: formamide_rad_one_opposite_1.log

description: :unav
DOI: 10.11588/data/aa3uaq/gtzuxk
title: nmf_1.pdb

description: :unav
DOI: 10.11588/data/aa3uaq/ivki7l
title: Hatom.xyz

description: :unav
DOI: 10.11588/data/aa3uaq/pklki6
title: Ile_delta_three_1.log

description: :unav
DOI: 10.11588/data/aa3uaq/vpzkwr
title: transitionstate

description: :unav
DOI: 10.11588/data/aa3uaq/4b7inh
title: formamide_1.log

description: :unav
DOI: 10.11588/data/aa3uaq/6zionx
title: Asp_charged_opposite_1.xyz

description: :unav
DOI: 10.11588/data/aa3uaq/chzzzi
title: Asp_uncharged_1.com

description: :unav
DOI: 10.11588/data/aa3uaq/dwagru
title: Asp_uncharged_alpha_oneway_1.xyz

description: :unav
DOI: 10.11588/data/aa3uaq/tm3jwg
title: formamide_rad_one_oneway.com

description: :unav
DOI: 10.11588/data/aa3uaq/0fgcmb
title: formic_acid.log

description: :unav
DOI: 10.11588/data/aa3uaq/4iimpi
title: Asp_beta_one_1.xyz

description: :unav
DOI: 10.11588/data/aa3uaq/7adzml
title: propane_rad.log

description: :unav
DOI: 10.11588/data/aa3uaq/nkwcxp
title: Gly_alpha.log

description: :unav
DOI: 10.11588/data/aa3uaq/vtyjif
title: Cys_beta_one_1.log

description: :unav
DOI: 10.11588/data/aa3uaq/8b7hlg
title: phenol.log

description: :unav
DOI: 10.11588/data/aa3uaq/gz8vq8
title: acetamide_rad.com

description: :unav
DOI: 10.11588/data/aa3uaq/jvjgux
title: tbu_amine_rad_1.log

description: :unav
DOI: 10.11588/data/aa3uaq/okzi2m
title: Thr_gamma_two_1.log

description: :unav
DOI: 10.11588/data/aa3uaq/xkdj7m
title: Asn_alpha_1.log

description: :unav
DOI: 10.11588/data/aa3uaq/z1fflk
title: Glu_uncharged_1.com

description: :unav
DOI: 10.11588/data/aa3uaq/cihm6s
title: Gln_1.log

description: :unav
DOI: 10.11588/data/aa3uaq/febzvg
title: formic_acid_rad_1.xyz

description: :unav
DOI: 10.11588/data/aa3uaq/of8s6e
title: tbu_amine_rad.log

description: :unav
DOI: 10.11588/data/aa3uaq/r9kewr
title: methanimine_1.pdb

description: :unav
DOI: 10.11588/data/aa3uaq/rkqsc1
title: Ala.xyz

description: :unav
DOI: 10.11588/data/aa3uaq/zdcfrk
title: Gln_amide_one.log

description: :unav
DOI: 10.11588/data/aa3uaq/3un93h
title: Glu_uncharged_1.log

description: :unav
DOI: 10.11588/data/aa3uaq/5n9nzw
title: pyrrol_1.log

description: :unav
DOI: 10.11588/data/aa3uaq/av5t9k
title: Asp_uncharged_alpha_oneway_1.com

description: :unav
DOI: 10.11588/data/aa3uaq/bshs0b
title: transitionstate

description: :unav
DOI: 10.11588/data/aa3uaq/wrlln4
title: isobutane_1.log

description: :unav
DOI: 10.11588/data/aa3uaq/cwojbr
title: Asn_amide_one.log

description: :unav
DOI: 10.11588/data/aa3uaq/l65gmz
title: methane_rad_1.pdb

description: :unav
DOI: 10.11588/data/aa3uaq/muuc59
title: ethane_rad.log

description: :unav
DOI: 10.11588/data/aa3uaq/o1oxos
title: formamide_1.pdb

description: :unav
DOI: 10.11588/data/aa3uaq/r9zxh5
title: Leu_beta_one_1.log

description: :unav
DOI: 10.11588/data/aa3uaq/sx7ppu
title: Ala_AceNme.xyz

description: :unav
DOI: 10.11588/data/aa3uaq/dof9jd
title: methanethiol_onS.com

description: :unav
DOI: 10.11588/data/aa3uaq/mhbewq
title: nmf_1.log

description: :unav
DOI: 10.11588/data/aa3uaq/onavrl
title: Glu_uncharged_alpha_opposite.log

description: :unav
DOI: 10.11588/data/aa3uaq/pxxirc
title: ethylbenzene_rad.log

description: :unav
DOI: 10.11588/data/aa3uaq/u1ktsq
title: methylamine_onN_1.xyz

description: :unav
DOI: 10.11588/data/aa3uaq/arlglc
title: Gln_beta_two.com

description: :unav
DOI: 10.11588/data/aa3uaq/bqdqu1
title: ala_pure_rad.xyz

description: :unav
DOI: 10.11588/data/aa3uaq/c2fdeq
title: Cys_sulphur_distorted_two_1.log

description: :unav
DOI: 10.11588/data/aa3uaq/gqmg0g
title: Ser_beta_onC_two_1.xyz

description: :unav
DOI: 10.11588/data/aa3uaq/zm9tab
title: dimethylamine.new

description: :unav
DOI: 10.11588/data/aa3uaq/7lyqms
title: AceNme_NNterm_1.xyz

description: :unav
DOI: 10.11588/data/aa3uaq/cnkggr
title: dma_rad_1.pdb

description: :unav
DOI: 10.11588/data/aa3uaq/hksamu
title: Val_gamma_one_three_1.log

description: :unav
DOI: 10.11588/data/aa3uaq/ib7xqx
title: tbu_amine.log

description: :unav
DOI: 10.11588/data/aa3uaq/yvghpe
title: Leu_alpha.xyz

description: :unav
DOI: 10.11588/data/aa3uaq/z1l9im
title: methane.com

description: :unav
DOI: 10.11588/data/aa3uaq/3vkxwh
title: Glu_charged_beta_two_opposite.xyz

description: :unav
DOI: 10.11588/data/aa3uaq/bj9kuj
title: ethylamine_rad.com

description: :unav
DOI: 10.11588/data/aa3uaq/gos842
title: ethanethiol_1.log

description: :unav
DOI: 10.11588/data/aa3uaq/ltdqco
title: benzene_rad.log

description: :unav
DOI: 10.11588/data/aa3uaq/nf2d12
title: methanethiol.log

description: :unav
DOI: 10.11588/data/aa3uaq/u7p94t
title: Ala_AceNme_alpha.com

description: :unav
DOI: 10.11588/data/aa3uaq/ewu9oq
title: Glu_charged_beta_two_opposite.com

description: :unav
DOI: 10.11588/data/aa3uaq/ipsqlv
title: methanethiol_1.pdb

description: :unav
DOI: 10.11588/data/aa3uaq/knw6ms
title: dma_1.xyz

description: :unav
DOI: 10.11588/data/aa3uaq/p9rvxg
title: Ile_gammaEttwoe.xyz

description: :unav
DOI: 10.11588/data/aa3uaq/yakxns
title: Asp_uncharged_1.log

description: :unav
DOI: 10.11588/data/aa3uaq/07dvzb
title: Hatom_1.log

description: :unav
DOI: 10.11588/data/aa3uaq/aahjst
title: Gly_rad_oneway.log

description: :unav
DOI: 10.11588/data/aa3uaq/ax8uaw
title: AceNme_1.com

description: :unav
DOI: 10.11588/data/aa3uaq/eoqlk7
title: formamide.log

description: :unav
DOI: 10.11588/data/aa3uaq/hejmse
title: ethylbenzene_rad.com

description: :unav
DOI: 10.11588/data/aa3uaq/sbfpvi
title: Ser_alpha_1.com

description: :unav
DOI: 10.11588/data/aa3uaq/4224mj
title: isopropanol_onO.com

description: :unav
DOI: 10.11588/data/aa3uaq/bgehac
title: Val_1.xyz

description: :unav
DOI: 10.11588/data/aa3uaq/dalmxy
title: isobutane_rad_1.xyz

description: :unav
DOI: 10.11588/data/aa3uaq/kauq4w
title: Thr_alpha_1.xyz

description: :unav
DOI: 10.11588/data/aa3uaq/pcudpk
title: isopropanol_onC.com

description: :unav
DOI: 10.11588/data/aa3uaq/1bycxh
title: benzene_rad_1.log

description: :unav
DOI: 10.11588/data/aa3uaq/1xvloy
title: ethylamine.log

description: :unav
DOI: 10.11588/data/aa3uaq/fl4wup
title: Cys_alpha_1.com

description: :unav
DOI: 10.11588/data/aa3uaq/tpnk9t
title: Val_alpha_1.xyz

description: :unav
DOI: 10.11588/data/aa3uaq/vpwvvb
title: benzene.log

description: :unav
DOI: 10.11588/data/aa3uaq/ya6pw9
title: Asn_beta_one_1.com

description: :unav
DOI: 10.11588/data/aa3uaq/ay7lwz
title: Ile_beta.xyz

description: :unav
DOI: 10.11588/data/aa3uaq/hdeowd
title: Glu_uncharged_gamma_two.log

description: :unav
DOI: 10.11588/data/aa3uaq/kn2cbu
title: isopropanol_onC.log

description: :unav
DOI: 10.11588/data/aa3uaq/pdejow
title: methane_rad_1.xyz

description: :unav
DOI: 10.11588/data/aa3uaq/sykw0p
title: isobutane_1.pdb

description: :unav
DOI: 10.11588/data/aa3uaq/x92myd
title: Glu_charged_alpha.xyz

description: :unav
DOI: 10.11588/data/aa3uaq/e0v2rm
title: Asn_beta_one_1.log

description: :unav
DOI: 10.11588/data/aa3uaq/hc35at
title: methanol_onC.com

description: :unav
DOI: 10.11588/data/aa3uaq/hlnbbl
title: ethanol_1.log

description: :unav
DOI: 10.11588/data/aa3uaq/mrdzp1
title: methanol_onO_1.pdb

description: :unav
DOI: 10.11588/data/aa3uaq/vjw8eh
title: ethanethiol_1.xyz

description: :unav
DOI: 10.11588/data/aa3uaq/edizuy
title: Val_gamma_one_three_1.xyz

description: :unav
DOI: 10.11588/data/aa3uaq/oxhoe8
title: Gly_rad_oneway_1.xyz

description: :unav
DOI: 10.11588/data/aa3uaq/th5urd
title: formic_acid_rad_1.pdb

description: :unav
DOI: 10.11588/data/aa3uaq/tjckyi
title: Leu_delta_two_two_1.xyz

description: :unav
DOI: 10.11588/data/aa3uaq/vtlbr6
title: Glu_uncharged_carboxy.xyz

description: :unav
DOI: 10.11588/data/aa3uaq/x3qwbs
title: Asp_beta_one_1.com

description: :unav
DOI: 10.11588/data/aa3uaq/g4qqmw
title: phenol_rad_1.pdb

description: :unav
DOI: 10.11588/data/aa3uaq/rxjarc
title: Ile_alpha.xyz

description: :unav
DOI: 10.11588/data/aa3uaq/sgbbox
title: isobutane.com

description: :unav
DOI: 10.11588/data/aa3uaq/u2pucz
title: methanol_onC_1.pdb

description: :unav
DOI: 10.11588/data/aa3uaq/x59l7m
title: pyrrol_1.pdb

description: :unav
DOI: 10.11588/data/aa3uaq/3aymcl
title: acetamide_rad_1.pdb

description: :unav
DOI: 10.11588/data/aa3uaq/j5owev
title: acetamide.log

description: :unav
DOI: 10.11588/data/aa3uaq/jiiblo
title: nma_1.log

description: :unav
DOI: 10.11588/data/aa3uaq/krdkax
title: Hatom.com

description: :unav
DOI: 10.11588/data/aa3uaq/mdv31u
title: propane_1.pdb

description: :unav
DOI: 10.11588/data/aa3uaq/qje3sm
title: Thr_gamma_two_1.com

description: :unav
DOI: 10.11588/data/aa3uaq/2ubsto
title: formic_acid.com

description: :unav
DOI: 10.11588/data/aa3uaq/7h0vrl
title: AceNme_MeCterm_1.xyz

description: :unav
DOI: 10.11588/data/aa3uaq/fyvaby
title: ethanol_rad.log

description: :unav
DOI: 10.11588/data/aa3uaq/iddiw9
title: Asp_uncharged_carboxy_oneway_1.log

description: :unav
DOI: 10.11588/data/aa3uaq/joglm3
title: dma_rad.com

description: :unav
DOI: 10.11588/data/aa3uaq/ubsyyn
title: Gly_AceNme.xyz

description: :unav
DOI: 10.11588/data/aa3uaq/clzzxj
title: ethanethiol_rad_1.log

description: :unav
DOI: 10.11588/data/aa3uaq/diycg4
title: methane_1.log

description: :unav
DOI: 10.11588/data/aa3uaq/lfivfx
title: ala_pure_rad_1.pdb

description: :unav
DOI: 10.11588/data/aa3uaq/mlaqpu
title: Glu_charged_gamma_two.xyz

description: :unav
DOI: 10.11588/data/aa3uaq/2ilcyg
title: Thr_beta_onC_1.com

description: :unav
DOI: 10.11588/data/aa3uaq/adng12
title: Ala.log

description: :unav
DOI: 10.11588/data/aa3uaq/el04xo
title: phenol_1.xyz

description: :unav
DOI: 10.11588/data/aa3uaq/hsf6ug
title: Glu_uncharged_1.xyz

description: :unav
DOI: 10.11588/data/aa3uaq/oe3nmi
title: acetamide_rad.log

description: :unav
DOI: 10.11588/data/aa3uaq/wkqjhx
title: pyrrol_rad_1.log

description: :unav
DOI: 10.11588/data/aa3uaq/jubxro
title: ethanol.log

description: :unav
DOI: 10.11588/data/aa3uaq/oaf44h
title: Gly_AceNme_alpha.log

description: :unav
DOI: 10.11588/data/aa3uaq/osetj1
title: Asp_uncharged_carboxy_oneway_1.com

description: :unav
DOI: 10.11588/data/aa3uaq/tzyytc
title: Leu_gamma_1.log

description: :unav
DOI: 10.11588/data/aa3uaq/vklfhq
title: ethanol_rad_1.xyz

description: :unav
DOI: 10.11588/data/aa3uaq/fl3mwe
title: pyrrol_1.xyz

description: :unav
DOI: 10.11588/data/aa3uaq/hukqlv
title: Glu_uncharged_carboxy.com

description: :unav
DOI: 10.11588/data/aa3uaq/qvtiym
title: Hatom_1.pdb

description: :unav
DOI: 10.11588/data/aa3uaq/tsv3sa
title: tbu_amine_rad_1.xyz

description: :unav
DOI: 10.11588/data/aa3uaq/48uqsi
title: benzene_rad_1.pdb

description: :unav
DOI: 10.11588/data/aa3uaq/9vuywk
title: methanol_onO.log

description: :unav
DOI: 10.11588/data/aa3uaq/ilpvuc
title: ala_pure.log

description: :unav
DOI: 10.11588/data/aa3uaq/qnzjy8
title: AceNme_beta_three_1.log

description: :unav
DOI: 10.11588/data/aa3uaq/yhbn2l
title: Gly_AceNme_alpha.xyz

description: :unav
DOI: 10.11588/data/aa3uaq/zaoqqg
title: ala_pure_1.log

description: :unav
DOI: 10.11588/data/aa3uaq/1enmkw
title: formamide_rad_one_oneway_1.xyz

description: :unav
DOI: 10.11588/data/aa3uaq/acsjfi
title: Ala.com

description: :unav
DOI: 10.11588/data/aa3uaq/avlssz
title: isopropanol_onO.log

description: :unav
DOI: 10.11588/data/aa3uaq/lw0rja
title: methylamine_onN.log

description: :unav
DOI: 10.11588/data/aa3uaq/nkfjc0
title: Val_beta_1.com

description: :unav
DOI: 10.11588/data/aa3uaq/sbgcuq
title: ethane_1.xyz

description: :unav
DOI: 10.11588/data/aa3uaq/gjbsod
title: Leu_beta_one_1.com

description: :unav
DOI: 10.11588/data/aa3uaq/jkw4mt
title: isobutane_rad_1.log

description: :unav
DOI: 10.11588/data/aa3uaq/nqmzby
title: nma_1.pdb

description: :unav
DOI: 10.11588/data/aa3uaq/rafxeh
title: isopropanol_onC_1.log

description: :unav
DOI: 10.11588/data/aa3uaq/v4cux4
title: Asp_alpha_1.log

description: :unav
DOI: 10.11588/data/aa3uaq/b2udwz
title: Gln_beta_two.log

description: :unav
DOI: 10.11588/data/aa3uaq/e4houa
title: transitionstate

description: :unav
DOI: 10.11588/data/aa3uaq/qddhxp
title: Ile_delta_three_1.xyz

description: :unav
DOI: 10.11588/data/aa3uaq/v1vt5d
title: methanol.log

description: :unav
DOI: 10.11588/data/aa3uaq/xkwgcn
title: phenol_1.log

description: :unav
DOI: 10.11588/data/aa3uaq/ytuo1y
title: methylamine_1.xyz

description: :unav
DOI: 10.11588/data/aa3uaq/bfatoz
title: Leu_alpha.log

description: :unav
DOI: 10.11588/data/aa3uaq/fvspka
title: Asn_alpha_1.xyz

description: :unav
DOI: 10.11588/data/aa3uaq/l7ihyt
title: ethane.com

description: :unav
DOI: 10.11588/data/aa3uaq/mbt7uk
title: methanimine.com

description: :unav
DOI: 10.11588/data/aa3uaq/ps7x5e
title: ethylamine_1.log

description: :unav
DOI: 10.11588/data/aa3uaq/qozmm4
title: Gly.com

description: :unav
DOI: 10.11588/data/aa3uaq/ahiy9v
title: Cys_1.xyz

description: :unav
DOI: 10.11588/data/aa3uaq/atlask
title: ethane_1.log

description: :unav
DOI: 10.11588/data/aa3uaq/ootwpu
title: methylamine.log

description: :unav
DOI: 10.11588/data/aa3uaq/zcojou
title: Gly_alpha.com

description: :unav
DOI: 10.11588/data/aa3uaq/zpaatv
title: dma_rad_1.log

description: :unav
DOI: 10.11588/data/aa3uaq/0fn8um
title: ethane_1.pdb

description: :unav
DOI: 10.11588/data/aa3uaq/a2nt7d
title: methylamine_onN_1.pdb

description: :unav
DOI: 10.11588/data/aa3uaq/boep6t
title: dma_rad_1.xyz

description: :unav
DOI: 10.11588/data/aa3uaq/ptteiy
title: methanethiol_onC_1.log

description: :unav
DOI: 10.11588/data/aa3uaq/ykrnom
title: Ser_alpha_1.xyz

description: :unav
DOI: 10.11588/data/aa3uaq/gg9nua
title: methylamine_rad.log

description: :unav
DOI: 10.11588/data/aa3uaq/vahysq
title: acetamide_rad_1.xyz

description: :unav
DOI: 10.11588/data/aa3uaq/yqnuol
title: AceNme_beta_three_1.xyz

description: :unav
DOI: 10.11588/data/aa3uaq
title: Bond dissociation energies of X−H bonds in proteins [data]

description: Knowledge of reliable X−H bond dissociation energies (X = C, N, O, S) for amino acids in proteins is key for studying the radical chemistry of proteins. X−H bond dissociation energies of model dipeptides were computed using the isodesmic reaction method at the BMK/6-31+G(2df,p) and G4(MP2)-6X levels of theory. The density functional theory values agree well with the composite- level calculations. By this high level of theory, combined with a careful choice of reference compounds and peptide model systems, our work provides a highly valuable data set of bond dissociation energies with unprecedented accuracy and comprehensiveness. It will likely prove useful to predict protein biochemistry involving radicals, e.g., by machine learning.
DOI: 10.13145/bacdive11317.20211221.6
title: Massilia sp.

description: The range of data encompasses taxonomy, morphology, physiology, sampling and concomitant environmental conditions as well as molecular biology.
DOI: 10.13145/bacdive11318.20211221.6
title: Massilia sp.

description: The range of data encompasses taxonomy, morphology, physiology, sampling and concomitant environmental conditions as well as molecular biology.
DOI: 10.13145/bacdive11319.20211221.6
title: Massilia sp.

description: The range of data encompasses taxonomy, morphology, physiology, sampling and concomitant environmental conditions as well as molecular biology.
DOI: 10.13145/bacdive11320.20211221.6
title: Massilia sp.

description: The range of data encompasses taxonomy, morphology, physiology, sampling and concomitant environmental conditions as well as molecular biology.
DOI: 10.13145/bacdive11321.20211221.6
title: Massilia sp.

description: The range of data encompasses taxonomy, morphology, physiology, sampling and concomitant environmental conditions as well as molecular biology.
DOI: 10.13145/bacdive11322.20211221.6
title: Massilia sp.

description: The range of data encompasses taxonomy, morphology, physiology, sampling and concomitant environmental conditions as well as molecular biology.
DOI: 10.13145/bacdive11323.20211221.6
title: Massilia timonae La Scola et al. 2000 emend. Lindquist et al. 2003

description: The range of data encompasses taxonomy, morphology, physiology, sampling and concomitant environmental conditions as well as molecular biology.
DOI: 10.13145/bacdive11324.20211221.6
title: Massilia alkalitolerans (Xu et al. 2005) Kämpfer et al. 2011

description: The range of data encompasses taxonomy, morphology, physiology, sampling and concomitant environmental conditions as well as molecular biology.
DOI: 10.13145/bacdive11325.20211221.6
title: Massilia albidiflava Zhang et al. 2006

description: The range of data encompasses taxonomy, morphology, physiology, sampling and concomitant environmental conditions as well as molecular biology.
DOI: 10.13145/bacdive11326.20211221.6
title: Massilia lutea Zhang et al. 2006

description: The range of data encompasses taxonomy, morphology, physiology, sampling and concomitant environmental conditions as well as molecular biology.
DOI: 10.13145/bacdive11327.20211221.6
title: Massilia plicata Zhang et al. 2006

description: The range of data encompasses taxonomy, morphology, physiology, sampling and concomitant environmental conditions as well as molecular biology.
DOI: 10.13145/bacdive11328.20211221.6
title: Massilia dura Zhang et al. 2006

description: The range of data encompasses taxonomy, morphology, physiology, sampling and concomitant environmental conditions as well as molecular biology.
DOI: 10.13145/bacdive11329.20211221.6
title: Massilia aurea Gallego et al. 2006

description: The range of data encompasses taxonomy, morphology, physiology, sampling and concomitant environmental conditions as well as molecular biology.
DOI: 10.13145/bacdive11330.20211221.6
title: Massilia brevitalea Zul et al. 2008

description: The range of data encompasses taxonomy, morphology, physiology, sampling and concomitant environmental conditions as well as molecular biology.
DOI: 10.13145/bacdive11331.20211221.6
title: Massilia aerilata Weon et al. 2008

description: The range of data encompasses taxonomy, morphology, physiology, sampling and concomitant environmental conditions as well as molecular biology.