Electron Density-Based GPT for Optimisation and Suggestion of Host-Guest Binders

NIAID Data Ecosystem2026-05-01 收录

计算化学优化

分子结构设计

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Code ande model for Electron Density-Based GPT for Optimisation and Suggestion of Host-Guest Binders

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2024-04-12

Selective Formylation of Azacalixpyridine Macrocycles and Their Transformation to Molecular Semicages

有机合成

分子结构设计

The aromatic electrophilic formylation reaction of azacalix[2]arene[2]pyridine and azacalix[4]pyridine were systematically studied. By simply controlling the ratio of reactants and the reaction tem

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Diamondoid Porous Organic Salts toward Applicable Strategy for Construction of Versatile Porous Structures

多孔有机盐材料

分子结构设计

To achieve efficient construction of organic porous materials with versatile properties, we propose a widely applicable novel strategy using organic salts comprising triphenylmethylamine (TPMA) and su

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In Search of the Best Low-Cost Methods for Efficient Screening of Conformers

分子构象分析

计算化学优化

Locating the lowest energy conformer is crucial for the accurate computation of equilibrium properties of molecular systems. This paper examines the performance of efficient low-cost methods in terms

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Molecular structure and the ferroelectric nematic phase: the effect of terminal chain and fluorination pattern

铁电液晶材料

分子结构设计

Synthesis and characterisation of mesogenic behaviour are reported for two homologous series of molecules based on DIO ([3-fluoro-4-(3,4,5-trifluorophenyl)phenyl] 2,6-difluoro-4-(5-propyl-1,3-dioxan-2

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Enhanced Climbing Image Nudged Elastic Band method with Hessian Eigenmode Alignment

过渡态搜索算法

计算化学优化

Accurate determination of transition states is central to an understanding of reaction kinetics. Double-endpoint methods where both initial and final states are specified, such as the climbing image n

DataCite Commons2026-03-12 更新30

Electron Density-Based GPT for Optimisation and Suggestion of Host-Guest Binders

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