X-ray crystal structure of OXA-24/40 in complex with sulfonamidoboronic acid 6e

NIAID Data Ecosystem2026-05-01 收录

β-内酰胺酶抑制剂

药物分子设计

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X-ray crystal structure of OXA-24/40 in complex with sulfonamidoboronic acid 6e

创建时间：

2024-05-01

Design and Synthesis of Backbone-Fused, Conformationally Constrained Morpholine-Proline Chimeras

药物分子设计

肽类模拟物

We report the synthesis of two novel bridged morpholine-proline chimeras 4 and 5, which represent rigid conformationally locked three-dimensional structures wherein the lone pairs of electrons on oxyg

NIAID Data Ecosystem80

Binding and Photocleavage Studies of Ru (II) Polypyridyl Complexes with DNA: An In Silico and Antibacterial activity

金属配合物-DNA相互作用

药物分子设计

The global crisis of bacterial infections, search for an effective antibacterial is of utmost clinical significance. Experimental and computational approaches used to study the DNA binding of [Ru(A)2L

NIAID Data Ecosystem50

Structure of metallo beta lactamase VIM-2 with cyclic boronate APC308.

β-内酰胺酶抑制剂

细菌耐药性机制

Structure of metallo beta lactamase VIM-2 with cyclic boronate APC308. Descriptor: (3~{R})-2,2-bis(oxidanyl)-3-(phenylmethylsulfanyl)-3,4-dihydro-1,2-benzoxaborinin-2-ium-8-carboxylic acid, (3~{S})-2,

Protein Data Bank Japan2024-01-24 更新30

DataSheet2_Assessing the effect of forcefield parameter sets on the accuracy of relative binding free energy calculations.xlsx

药物分子设计

自由能微扰计算

Software for accurate prediction of protein-ligand binding affinity can be a key enabling tool for small molecule drug discovery. Free energy perturbation (FEP) is a computational technique that can b

NIAID Data Ecosystem60

Statistical results of CoMSIA models with different combinations of molecular fields.

定量构效关系建模

药物分子设计

Statistical results of CoMSIA models with different combinations of molecular fields.

Figshare2025-06-17 更新30