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mm:parameters:zinc:hdc_fp: 4 Hits

partate (monodentate), and to the product. | **Coordination Sphere** | **Oxidation state:** Zn(II) \\ **Sp... e corresponding distorted geometries in enzymatic coordination spheres.)) | ---- ===== Structure chosen to pa... ers:zinc:hdcx_Zn-II.frcmod.zip| .frcmod}} | | //Coordination Sphere Charges// | {{:mm:parameters:zinc:lib_fi... de force field parameterization of the several Zn coordination environments in the puzzling FTase enzyme: openin

mm:parameters:manganese:hhdh_ho: 4 Hits

====== Manganese(III) - HHDH[HO] ====== ### The coordination sphere of Manganese Superoxide Dismutase is locate... two subunits. In the resting state the manganese coordination geometry presents distorted trigonal bipyramidal ... and water/hydroxide in axial positions. ### | **COORDINATION SPHERE** || | {{ :mm:parameters:manganese:non-p... s:manganese:hhdh_ho-frcmod.zip| .frcmod}} | | //Coordination Sphere Charges// | {{:mm:parameters:manganese:h

mm:parameters:manganese:hhdhwa: 4 Hits

====== Manganese(III) - HHDHWa ====== ### The coordination sphere of Manganese Superoxide Dismutase is located ... two subunits. In the resting state the manganese coordination geometry presents distorted trigonal bipyramidal ... and water/hydroxide in axial positions. ### | **COORDINATION SPHERE** || | {{ :mm:parameters:manganese:non-p... ers:manganese:hhdhw-frcmod.zip| .frcmod}} | | //Coordination Sphere Charges// | {{:mm:parameters:manganese:h

benchmarks: 3 Hits

transition-metal complexes, representative of the coordination spheres of typical biological Zn systems, were us... stems using relatively simple models of the metal coordination sphere, comprising only the metal atom and a simp... lified representation of the ligands at the first coordination sphere, starting from a set of high-resolution X-

mm:parameters:manganese:denwawawa: 3 Hits

to mandelate racemase and enolase. The manganese coordination sphere has a manganese(II) atom bonded to a gluta... nd an asparagine from the same subunit. ### | **COORDINATION SPHERE** || | {{ :mm:parameters:manganese:non-p... rs:manganese:denwww-frcmod.zip| .frcmod}} | | //Coordination Sphere Charges// | {{:mm:parameters:manganese:d

mm:parameters:zinc:hdc: 3 Hits

he binary complex is additionally provided. | **Coordination Sphere** | **Oxidation state:** Zn(II) \\ **Sp... ters:zinc:hdc_zn-II.frcmod.zip| .frcmod}} | | //Coordination Sphere Charges// | {{:mm:parameters:zinc:lib_fi... de force field parameterization of the several Zn coordination environments in the puzzling FTase enzyme: openin

mm:parameters:zinc:hc_d2: 3 Hits

inary complex is additionally provided. ### | **COORDINATION SPHERE** || | {{ :mm:parameters:zinc:set1.png?1... ters:zinc:hdc_zn-II.frcmod.zip| .frcmod}} | | //Coordination Sphere Charges// | {{:mm:parameters:zinc:lib_fi... de force field parameterization of the several Zn coordination environments in the puzzling FTase enzyme: openin

mm:parameters:zinc:hdcc: 3 Hits

tor) and to 1 aspartate (monodentate). ### | **COORDINATION SPHERE** || | {{ :mm:parameters:zinc:set2.png?1... ers:zinc:hdcc_zn-II.frcmod.zip| .frcmod}} | | //Coordination Sphere Charges// | {{:mm:parameters:zinc:lib_fi... de force field parameterization of the several Zn coordination environments in the puzzling FTase enzyme: openin

mm:parameters:manganese:dedwawawa: 3 Hits

ganese(II) over the magnesium ion to perform. Its coordination sphere is similar to the one found in chloromucon... , with two aspartates and a glutamate. ### | **COORDINATION SPHERE** || | {{ :mm:parameters:manganese:non-p... rs:manganese:dedwww-frcmod.zip| .frcmod}} | | //Coordination Sphere Charges// | {{:mm:parameters:manganese:d

mm:parameters:manganese:hhdh_ho_o: 3 Hits

ween two histidines. The spin multiplicity of the coordination sphere has been reported as a quartet, due to an ... en the superoxide and manganese species. ### | **COORDINATION SPHERE** || | {{ :mm:parameters:manganese:non-p... manganese:hhdh_ho_o-frcmod.zip| .frcmod}} | | //Coordination Sphere Charges// | {{:mm:parameters:manganese:h

mm:parameters:zinc:hdc_czl: 3 Hits

onodentate), and to the product (CZL). ### | **COORDINATION SPHERE** || | {{ :mm:parameters:zinc:set3.png?1... ers:zinc:hdcx_Zn-II.frcmod.zip| .frcmod}} | | //Coordination Sphere Charges// | {{:mm:parameters:zinc:lib_fi... de force field parameterization of the several Zn coordination environments in the puzzling FTase enzyme: openin

mm:parameters:manganese:ed_py2_wawa: 3 Hits

le is referred as participating in the octahedral coordination of manganese(II). ### | **COORDINATION SPHERE**... manganese:ed_py2_ww-frcmod.zip| .frcmod}} | | //Coordination Sphere Charges// | {{:mm:parameters:manganese:e

mm:parameters:manganese:ddwawawawa: 2 Hits

two aspartates and four water molecules. ### | **COORDINATION SPHERE** || | {{ :mm:parameters:manganese:non-p... rs:manganese:ddwwww-frcmod.zip| .frcmod}} | | //Coordination Sphere Charges// | {{:mm:parameters:manganese:d

mm:parameters:manganese:ded_cl: 2 Hits

artates, a glutamate and chloride ion. ### | **COORDINATION SPHERE** || | {{ :mm:parameters:manganese:non-p... rs:manganese:ded_cl-frcmod.zip| .frcmod}} | | //Coordination Sphere Charges// | {{:mm:parameters:manganese:d

mm:parameters:manganese:dee_so2: 2 Hits

mm:parameters:iron:cc_c_2: 2 Hits

mm:parameters:manganese:hdewawawa: 2 Hits

molecular_mechanics: 2 Hits

mm:parameters:manganese:hhe_d2: 2 Hits

mm:parameters:manganese:hhewawa: 2 Hits

mm:parameters:iron:cccc: 2 Hits

mm:parameters:iron:cc_fe_ss_fe_cc: 2 Hits

mm:parameters:copper_zinc:hhh_cu_h_zn_dhh: 1 Hits