相关概念视频
03:06Alkali Metals
19.4K
Group 1 elements are soft and shiny metallic solids. They are malleable, ductile, and good conductors of heat and electricity. The melting points of the alkali metals are unusually low for metals and decrease going down the group, while the density increases going down the group with the exception of potassium (Table 1).
Table 1: Properties of the alkali metals
Table 1: Properties of the alkali metals
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01:20Fates of Pyruvate
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Pyruvate is the end product of glycolysis, where glucose is oxidized to pyruvate, simultaneously reducing NAD+ to NADH. Two molecules of ATP are also produced by substrate-level phosphorylation.
In aerobic organisms, pyruvate is metabolized via the citric acid cycle to produce reduced coenzymes NADH and FADH2. These coenzymes are then oxidized in the electron transport chain to produce ATP and, in the process, regenerate the NAD+ and FAD. As seen in some cell types and organisms, fermentation...
In aerobic organisms, pyruvate is metabolized via the citric acid cycle to produce reduced coenzymes NADH and FADH2. These coenzymes are then oxidized in the electron transport chain to produce ATP and, in the process, regenerate the NAD+ and FAD. As seen in some cell types and organisms, fermentation...
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01:07Catalytically Perfect Enzymes
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The theory of catalytically perfect enzymes was first proposed by W.J. Albery and J. R. Knowles in 1976. These enzymes catalyze biochemical reactions at high-speed. Their catalytic efficiency values range from 108-109 M-1s-1. These enzymes are also called 'diffusion-controlled' as the only rate-limiting step in the catalysis is that of the substrate diffusion into the active site. Examples include triose phosphate isomerase, fumarase, and superoxide dismutase.
Most enzymes...
Most enzymes...
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02:34Water and Mineral Acquisition
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Specialized tissues in plant roots have evolved to capture water, minerals, and some ions from the soil. Roots exhibit a variety of branching patterns that facilitate this process. The outermost root cells have specialized structures called root hairs that increase the root surface, thus increasing soil contact. Water can passively cross into roots, as the concentration of water in the soil is higher than that of the root tissue. Minerals, in contrast, are actively transported into root cells.
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01:58Cooperative Allosteric Transitions
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01:19Acid Halides to Alcohols: LiAlH4 Reduction
2.9K
Acid halides are reduced to alcohols in the presence of a strong reducing agent like lithium aluminum hydride.
The mechanism proceeds in three steps. First, the nucleophilic hydride ion attacks the carbonyl carbon of the acid halide to form a tetrahedral intermediate. Next, the carbonyl group is re-formed, and the halide ion departs as a leaving group, generating an aldehyde. A second nucleophilic attack by the hydride yields an alkoxide ion, which, upon protonation, gives a primary alcohol as...
The mechanism proceeds in three steps. First, the nucleophilic hydride ion attacks the carbonyl carbon of the acid halide to form a tetrahedral intermediate. Next, the carbonyl group is re-formed, and the halide ion departs as a leaving group, generating an aldehyde. A second nucleophilic attack by the hydride yields an alkoxide ion, which, upon protonation, gives a primary alcohol as...
2.9K
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在通往最佳炼金术的道路上
Magnus Lundborg1, Jack Lidmar2, Berk Hess3
1ERCO Pharma AB, 11439, Stockholm, Sweden.
The protein journal
|August 31, 2023
概括
化学自由能计算可以通过优化状态之间的路径来改进. 一个新的指标提高了采样效率和路径选择,提高了计算速度的16倍.
科学领域:
- 计算化学是一种计算化学.
- 药物发现 药物发现
- 分子建模分子建模
背景情况:
- 炼化自由能计算对于药物结合亲和力预测至关重要.
- 当前的方法经常使用低于最佳的路径进行计算,从而限制了效率.
- 这些计算中的路径参数化多年来基本保持不变.
研究的目的:
- 引入一种用于优化路径选择在炼金术自由能计算中的新方法.
- 为了证明路径指标对提高采样效率的实用性.
- 提高药物结合亲和力预测的整体效率.
主要方法:
- 在加速体重直方图方法中使用了最近引入的路径度量.
- 应用该指标以优化沿着现有路径采样.
- 使用指标来指导选择更有效的计算路径.
主要成果:
- 引入的指标显著提高了在给定路径上的采样效率.
- 该指标使得计算路径的选择更加知情和高效.
- 综合改进导致效率提高,在使用案例中高达16倍.
结论:
- 优化路径选择对于增强化学自由能计算至关重要.
- 路径指标为采样和路径优化提供了一个强大的工具.
- 这种方法大大提高了预测药物结合亲缘关系的效率.