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Updated: Aug 8, 2026

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
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Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics

Published on: April 12, 2019

蒙特卡洛模拟水的行为围绕二化物N-乙拉尼尔-N-甲基胺的模拟

A T Hagler, D J Osguthorpe, B Robson

    Science (New York, N.Y.)
    |May 9, 1980
    PubMed
    概括

    使用蒙特卡洛和分子动力学的计算机模拟为分子级生物系统提供了强大的洞察力. 这些方法揭示了周围的溶剂结构以及水如何影响它们的形状和行为.

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    Synthesizing Amino Acids Modified with Reactive Carbonyls in Silico to Assess Structural Effects Using Molecular Dynamics Simulations05:57

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    相关概念视频

    Amides to Carboxylic Acids: Hydrolysis01:28

    Amides to Carboxylic Acids: Hydrolysis

    Amides can undergo either acid-catalyzed hydrolysis or base-promoted hydrolysis through a typical nucleophilic acyl substitution. Each hydrolysis requires severe conditions.
    Acid-catalyzed hydrolysis:
    Hydrolysis of amides under acidic conditions yields carboxylic acids. Since the reaction occurs slowly, hydrolysis requires the conditions of heat.
    The mechanism begins with the protonation of the carbonyl oxygen by the acid catalyst. The protonation makes the amide carbonyl carbon more...