#lysozyme (cyan) shown here is from the Hen Egg-White and interacting with water molecules (Red & White). Molecular dynamics simulation done by #GROMACS and animation rendered by #ucsfchimerax using pdb entry 1AKI.
#mdsimulation #moleculardynamicsimulation
#mdsimulation #moleculardynamicsimulation
October 25, 2025 at 3:29 AM
#lysozyme (cyan) shown here is from the Hen Egg-White and interacting with water molecules (Red & White). Molecular dynamics simulation done by #GROMACS and animation rendered by #ucsfchimerax using pdb entry 1AKI.
#mdsimulation #moleculardynamicsimulation
#mdsimulation #moleculardynamicsimulation
🧬 Excited to share our latest review published in Biophysical Reviews!
"The interaction of small molecules with phospholipid membranes studied by solid-state NMR and molecular dynamics simulation"
📖 doi.org/10.1007/s125...
#biophysics #NMR #membranes #MDsimulation #pharmacology
"The interaction of small molecules with phospholipid membranes studied by solid-state NMR and molecular dynamics simulation"
📖 doi.org/10.1007/s125...
#biophysics #NMR #membranes #MDsimulation #pharmacology
July 31, 2025 at 7:39 AM
🧬 Excited to share our latest review published in Biophysical Reviews!
"The interaction of small molecules with phospholipid membranes studied by solid-state NMR and molecular dynamics simulation"
📖 doi.org/10.1007/s125...
#biophysics #NMR #membranes #MDsimulation #pharmacology
"The interaction of small molecules with phospholipid membranes studied by solid-state NMR and molecular dynamics simulation"
📖 doi.org/10.1007/s125...
#biophysics #NMR #membranes #MDsimulation #pharmacology
Happy to share our recent work bridging #highpressureNMR and #MDsimulation to highlight an allosteric pathway between lipid bulk properties and conformational changes at the core of a membrane protein. doi.org/10.1016/j.bp... @icsnlab.bsky.social @cpcv.bsky.social @cnrs.fr #UnderPressure
doi.org
July 16, 2025 at 8:00 AM
Happy to share our recent work bridging #highpressureNMR and #MDsimulation to highlight an allosteric pathway between lipid bulk properties and conformational changes at the core of a membrane protein. doi.org/10.1016/j.bp... @icsnlab.bsky.social @cpcv.bsky.social @cnrs.fr #UnderPressure
#Google just announced the Willow their new #quantumchips
Can we expect a future where we will be doing seconds (yes, seconds) of MD Simulations using such quantum chips. .
blog.google/technology/r...
#drugdiscovery #mdsimulation #willow #quantumchip
Can we expect a future where we will be doing seconds (yes, seconds) of MD Simulations using such quantum chips. .
blog.google/technology/r...
#drugdiscovery #mdsimulation #willow #quantumchip
Meet Willow, our state-of-the-art quantum chip
Our new quantum chip demonstrates error correction and performance that paves the way to a useful, large-scale quantum computer.
blog.google
December 10, 2024 at 6:40 AM
#Google just announced the Willow their new #quantumchips
Can we expect a future where we will be doing seconds (yes, seconds) of MD Simulations using such quantum chips. .
blog.google/technology/r...
#drugdiscovery #mdsimulation #willow #quantumchip
Can we expect a future where we will be doing seconds (yes, seconds) of MD Simulations using such quantum chips. .
blog.google/technology/r...
#drugdiscovery #mdsimulation #willow #quantumchip
今日のZennトレンド
GROMACSでリガンド-タンパク質 MDsimulation（分子動力学シミュレーション）を論文に沿ってやってみた
この論文は、in silico創薬の手法を用いて、薬物候補化合物を特定する過程を解説している。
特に、GROMACSを用いた分子動力学シミュレーション（MDシミュレーション）に焦点を当て、論文の手順を再現しつつ、エラー回避策なども詳細に説明している。
Windows環境での具体的な手順や使用するツールなども紹介されている。
GROMACSでリガンド-タンパク質 MDsimulation（分子動力学シミュレーション）を論文に沿ってやってみた
この論文は、in silico創薬の手法を用いて、薬物候補化合物を特定する過程を解説している。
特に、GROMACSを用いた分子動力学シミュレーション（MDシミュレーション）に焦点を当て、論文の手順を再現しつつ、エラー回避策なども詳細に説明している。
Windows環境での具体的な手順や使用するツールなども紹介されている。
GROMACSでリガンド-タンパク質 MDsimulation（分子動力学シミュレーション）を論文に沿ってやってみた
本記事はリガンド-タンパク質 MDsimulation（分子動力学シミュレーション）を論文に沿って、行っています。分子のエネルギーや運動を計算するための相互作用モデルであるフォースフィールドはFf14SBで行なっており、GROMACSのチュートリアルとは異なる方法で行なっています。エラーの回避方法も含め、詳し目に書いているので、ぜひご覧ください！動作検証済み環境Windows 11 Home, 1
zenn.dev
November 26, 2024 at 9:18 PM
今日のZennトレンド
GROMACSでリガンド-タンパク質 MDsimulation（分子動力学シミュレーション）を論文に沿ってやってみた
この論文は、in silico創薬の手法を用いて、薬物候補化合物を特定する過程を解説している。
特に、GROMACSを用いた分子動力学シミュレーション（MDシミュレーション）に焦点を当て、論文の手順を再現しつつ、エラー回避策なども詳細に説明している。
Windows環境での具体的な手順や使用するツールなども紹介されている。
GROMACSでリガンド-タンパク質 MDsimulation（分子動力学シミュレーション）を論文に沿ってやってみた
この論文は、in silico創薬の手法を用いて、薬物候補化合物を特定する過程を解説している。
特に、GROMACSを用いた分子動力学シミュレーション（MDシミュレーション）に焦点を当て、論文の手順を再現しつつ、エラー回避策なども詳細に説明している。
Windows環境での具体的な手順や使用するツールなども紹介されている。
GROMACSでリガンド-タンパク質 MDsimulation（分子動力学シミュレーション）を論文に沿ってやってみた
https://zenn.dev/labcode/articles/5773fe87a13e61
https://zenn.dev/labcode/articles/5773fe87a13e61
GROMACSでリガンド-タンパク質 MDsimulation（分子動力学シミュレーション）を論文に沿ってやってみた
zenn.dev
November 26, 2024 at 10:36 AM
GROMACSでリガンド-タンパク質 MDsimulation（分子動力学シミュレーション）を論文に沿ってやってみた
https://zenn.dev/labcode/articles/5773fe87a13e61
https://zenn.dev/labcode/articles/5773fe87a13e61
Our institute’s April newsletter is out. Read about #MDsimulation of the #ribosome, our #proteomics facility, fair cups in our espresso bar, and more! http://www.mpibpc.mpg.de/16003994/04_MPIbpcNews_April_2018.pdf
November 22, 2024 at 10:36 AM
Our institute’s April newsletter is out. Read about #MDsimulation of the #ribosome, our #proteomics facility, fair cups in our espresso bar, and more! http://www.mpibpc.mpg.de/16003994/04_MPIbpcNews_April_2018.pdf
Our institute’s April newsletter is out. Read about #MDsimulation of the #ribosome, our #proteomics facility, fair cups in our espresso bar, and more! http://www.mpibpc.mpg.de/16003994/04_MPIbpcNews_April_2018.pdf
November 22, 2024 at 9:59 AM
Our institute’s April newsletter is out. Read about #MDsimulation of the #ribosome, our #proteomics facility, fair cups in our espresso bar, and more! http://www.mpibpc.mpg.de/16003994/04_MPIbpcNews_April_2018.pdf
Our institute’s April newsletter is out. Read about #MDsimulation of the #ribosome, our #proteomics facility, fair cups in our espresso bar, and more! http://www.mpibpc.mpg.de/16003994/04_MPIbpcNews_April_2018.pdf
November 22, 2024 at 9:35 AM
Our institute’s April newsletter is out. Read about #MDsimulation of the #ribosome, our #proteomics facility, fair cups in our espresso bar, and more! http://www.mpibpc.mpg.de/16003994/04_MPIbpcNews_April_2018.pdf
Our institute’s April newsletter is out. Read about #MDsimulation of the #ribosome, our #proteomics facility, fair cups in our espresso bar, and more! http://www.mpibpc.mpg.de/16003994/04_MPIbpcNews_April_2018.pdf
November 25, 2024 at 6:42 AM
Our institute’s April newsletter is out. Read about #MDsimulation of the #ribosome, our #proteomics facility, fair cups in our espresso bar, and more! http://www.mpibpc.mpg.de/16003994/04_MPIbpcNews_April_2018.pdf
Our institute’s April newsletter is out. Read about #MDsimulation of the #ribosome, our #proteomics facility, fair cups in our espresso bar, and more! http://www.mpibpc.mpg.de/16003994/04_MPIbpcNews_April_2018.pdf
November 22, 2024 at 10:17 AM
Our institute’s April newsletter is out. Read about #MDsimulation of the #ribosome, our #proteomics facility, fair cups in our espresso bar, and more! http://www.mpibpc.mpg.de/16003994/04_MPIbpcNews_April_2018.pdf
Our institute’s April newsletter is out. Read about #MDsimulation of the #ribosome, our #proteomics facility, fair cups in our espresso bar, and more! http://www.mpibpc.mpg.de/16003994/04_MPIbpcNews_April_2018.pdf
November 25, 2024 at 7:05 AM
Our institute’s April newsletter is out. Read about #MDsimulation of the #ribosome, our #proteomics facility, fair cups in our espresso bar, and more! http://www.mpibpc.mpg.de/16003994/04_MPIbpcNews_April_2018.pdf
Our institute’s April newsletter is out. Read about #MDsimulation of the #ribosome, our #proteomics facility, fair cups in our espresso bar, and more! http://www.mpibpc.mpg.de/16003994/04_MPIbpcNews_April_2018.pdf
November 25, 2024 at 7:00 AM
Our institute’s April newsletter is out. Read about #MDsimulation of the #ribosome, our #proteomics facility, fair cups in our espresso bar, and more! http://www.mpibpc.mpg.de/16003994/04_MPIbpcNews_April_2018.pdf
Our institute’s April newsletter is out. Read about #MDsimulation of the #ribosome, our #proteomics facility, fair cups in our espresso bar, and more! http://www.mpibpc.mpg.de/16003994/04_MPIbpcNews_April_2018.pdf
November 22, 2024 at 10:57 AM
Our institute’s April newsletter is out. Read about #MDsimulation of the #ribosome, our #proteomics facility, fair cups in our espresso bar, and more! http://www.mpibpc.mpg.de/16003994/04_MPIbpcNews_April_2018.pdf