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Updated: Jan 24, 2026

Direct Imaging of Laser-driven Ultrafast Molecular Rotation
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CoDrug:通过多模式语言模型的文本驱动的分子虚拟选和多属性优化框架

Rui Gu1, Yingxu Liu1, Bingxing Zhu1

  • 1School of Science, China Pharmaceutical University, Nanjing 210009, China.

Journal of chemical information and modeling
|January 22, 2026
PubMed
概括

CoDrug 是一种新的AI框架,用于药物发现,使用文本和分子结构. 它加速了虚拟选和分子优化,特别是当3D数据有限时.

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Molecular Models

Physical models representing molecular architectures of chemical compounds play essential roles in understanding chemistry. The use of molecular models makes it easier to visualize the structures and shapes of atoms and molecules.
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Language

Language is a unique communication system that uses words and systematic rules to organize and transmit information. Unlike other forms of communication, which may involve postures, movements, odors, or vocalizations, language relies on symbols and grammar. This makes human communication distinct from that of other species, who also communicate but do not use language in the same way humans do.
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Components of Language

Language, whether spoken, signed, or written, consists of specific components: lexicon and grammar. The lexicon is the vocabulary of a language, comprising its words. Grammar is the set of rules used to convey meaning through the lexicon. For example, English grammar adds “-ed” to most verbs to indicate past tense. Words are formed by combining phonemes, which are the basic sound units of a language. Different languages have different sets of phonemes (e.g., “ah” vs.
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Children master language quickly and with relative ease, supported by both biological predisposition and reinforcement. B. F. Skinner (1957) proposed that language is learned through reinforcement, while Noam Chomsky (1965) argued that language acquisition mechanisms are biologically determined.
The critical period for language acquisition suggests that the ability to acquire language is at its peak early in life. As people age, this proficiency decreases. Language development begins very...
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Language and Cognition

Language serves as a bridge between ideas and communication, influencing how individuals perceive and interact with the world. Psychologists have long debated whether language shapes thought or vice versa. This discussion gained grip with Edward Sapir and Benjamin Lee Whorf in the 1940s, who proposed that language determines thought, a concept known as linguistic determinism. They suggested that the vocabulary and structure of a language influence how its speakers think and perceive reality.
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Virtual Work01:20

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The principle of virtual work states that if a body is in static and dynamic equilibrium, then the sum of all the virtual work done by all external forces and couple moments for any given virtual displacement must be zero.
In static equilibrium, a body can experience an imaginary or virtual movement, such as displacement or rotation. The virtual work done by a force is equal to the dot product of force and virtual displacement in the direction of the force. When it comes to virtually rotating a...
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