相关实验视频

Updated: Jul 23, 2025

Author Spotlight: Advancing Alzheimer's Research – Exploring Early Detection and Multi-Omics Approaches
09:47

Author Spotlight: Advancing Alzheimer's Research – Exploring Early Detection and Multi-Omics Approaches

Published on: December 15, 2023

1.1K

用于分子动力学减小维度的自动编码器:集体变量维度,偏差和过渡状态

Zineb Belkacemi1,2, Marc Bianciotto1, Hervé Minoux1

  • 1Integrated Drug Discovery, Molecular Design Sciences, Sanofi, Vitry-sur-Seine, France.

The Journal of chemical physics
|July 11, 2023
PubMed
概括

本研究使用自编码器学习的集体变量来描述热冲击蛋白90 (Hsp90) N端域动态. 从5D瓶中获得的2D集体变量有效地捕捉了Hsp90原始状态过渡.

更多相关视频

Structure-Based Simulation and Sampling of Transcription Factor Protein Movements along DNA from Atomic-Scale Stepping to Coarse-Grained Diffusion09:17

Structure-Based Simulation and Sampling of Transcription Factor Protein Movements along DNA from Atomic-Scale Stepping to Coarse-Grained Diffusion

Published on: March 1, 2022

3.2K
Author Spotlight: Streamlining Visual Dynamics to Simplify Molecular Dynamics Simulations Using Gromacs05:00

Author Spotlight: Streamlining Visual Dynamics to Simplify Molecular Dynamics Simulations Using Gromacs

Published on: August 9, 2024

1.3K

相关概念视频

Dimensional Analysis01:23

Dimensional Analysis

Dimensional analysis is a powerful tool that is used in physics and engineering to understand and predict the behavior of physical systems. The basic idea behind dimensional analysis is to express physical quantities in terms of fundamental dimensions such as the mass, length, and time. Derived dimensions like the velocity, acceleration, and force are derived from the combinations of these fundamental dimensions.
Dimensional analysis allows us to analyze and compare physical quantities on a...
919
Dimensionless Groups in Fluid Mechanics01:15

Dimensionless Groups in Fluid Mechanics

Dimensionless groups in fluid mechanics provide simplified ratios that help analyze fluid behavior without relying on specific units. The Reynolds number (Re), which represents the ratio of inertial to viscous forces, distinguishes between laminar and turbulent flows, making it essential in the design of pipelines and aerodynamic surfaces. The Froude number (Fr), the ratio of inertial to gravitational forces, is particularly useful in predicting wave formation and hydraulic jumps in...
374
Two-Dimensional (2D) NMR: Overview01:12

Two-Dimensional (2D) NMR: Overview

The 1D NMR spectrum of large and complex molecules like natural products has complicated splitting patterns and overlapping signals, which can be easily interpreted using 2-dimensional (2D) NMR. Unlike 1D NMR, 2D NMR has two frequency axes that provide the coupling information between the nucleus A and nucleus B in a molecule. The process from which 2D spectra are obtained has four steps.
The first step is the preparation period, during which nucleus A is excited with a radiofrequency pulse....
746
Problem Solving: Dimensional Analysis01:08

Problem Solving: Dimensional Analysis

Every mathematical equation that connects separate distinct physical quantities must be dimensionally consistent, which implies it must abide by two rules. For this reason, the concept of dimension is crucial. The first rule is that an equation's expressions on either side of an equality must have the exact same dimension, i.e., quantities of the same dimension can be added or removed. The second rule stipulates that all popular mathematical functions, such as exponential, logarithmic, and...
3.5K
¹H NMR of Conformationally Flexible Molecules: Temporal Resolution00:52

¹H NMR of Conformationally Flexible Molecules: Temporal Resolution

At room temperature, the chair conformer of cyclohexane undergoes rapid ring flipping between two equivalent chair conformers at a rate of approximately 105 times per second. These two chair conformers are in equilibrium. The rapid ring flipping results in the interconversion of the axial proton to an equatorial proton and an equatorial to the axial proton. Such interconversions are too rapid and cannot be detected on the NMR timescale. Hence, the NMR spectrometer cannot distinguish between the...
879
Collisions in Multiple Dimensions: Introduction01:05

Collisions in Multiple Dimensions: Introduction

It is far more common for collisions to occur in two dimensions; that is, the initial velocity vectors are neither parallel nor antiparallel to each other. Let's see what complications arise from this. The first idea is that momentum is a vector. Like all vectors, it can be expressed as a sum of perpendicular components (usually, though not always, an x-component and a y-component, and a z-component if necessary). Thus, when the statement of conservation of momentum is written for a...
5.5K