【GROMACS】Umbrella samplingによるMD simulation 【In silico創薬】【SMD】 - LabCode
Umbrella Samplingの概要と目的Umbrella Samplingは、分子がめったに起こさないような状態変化（たとえば、タンパク質同士が離れるなど）を詳しく調べるための計算手法です。通常の分子動力学（MD）では、エネルギー的に安定な状態にとどまりやすく、重要な変化が起こる確率が低いため、十分な情報が得られません。 たとえば、タンパク質AとBがくっついている状態から、少しずつ離れていく様子を観察したいとき、まずAとBを少しずつ引き離すSteered Molecular Dynamics（SMD）などのシミュレーションで、さまざまな距離の構造を取得します。その中から、0.5nm、0.7nm、0.9nmなど、特定の距離ごとに「窓（window）」を設定し、それぞれの距離でバネのような力をかけてMDシミュレーションを行います。これにより、その距離での分子の振る舞いをしっかり観察できま
--- name: skill-creator description: Guide for creating effective skills. This skill should be used when users want to create a new skill (or update an existing skill) that extends Claude's capabilities with specialized knowledge, workflows, or tool integrations. license: Complete terms in LICENSE.txt --- # Skill Creator This skill provides guidance for creating effective skills. ## About Skills S
Introduction Some part of me has always been fascinated with coercing code to run in weird places. I scratch this itch a lot with my security research projects. These often lead me to writing shellcode to run in kernels or embedded hardware, sometimes with the only way being through an existing bug. For those not familiar, shellcode is honestly hard to describe. I don’t know if there’s a very form
Mac keyboard with hidutil
[Update: 13-Apr-2023 with some of the background context and some things I learned from hackernews] [Update: 18-Dec-2023] This hidutil stopped working for me in MacOS 13.6 and 14.2. Also see other people having problems too. [Update: 28-Jan-2024] Some people say hidutil works again in Mac OS 14.3. On my Mac, I've used KeyRemap4Macbook, Karabiner, Karabiner Elements, and FunctionFlip for some of my
500 Python Interpreters
🐍 No Steppy On Threads 🐍August 19, 202417 minutes As we approach the final release date for Python 3.13, I’ve seen an uptick in discussion regarding 3.13’s introduction of an optional GIL. While removing the GIL has been a long time coming for the average user (I’ve dreamt of this for nearly 20 years), there have actually been two concurrent efforts to improve Python’s performance for multithrea
j次のブックマーク
k前のブックマーク
lあとで読む
eコメント一覧を開く
oページを開く
prompts.chat - AI Prompts Community
Rust on MIPS64 Windows NT 4.0