Top Tweets for #MOLECULARDYNAMICS
GROMACS molecular dynamics simulations, all-atom molecular dynamics simulation of a membrane protein
made in #Blender with #MolecularNodes
#GROMACS #Blender3D #MolecularDynamics
哈佛的 @KempnerInst 刚展示了一个学出来的作用量，换了温度照样能给分子路径打分。
LEAP
丙氨酸二肽上 500 K 训练，不重训直接用到 600 K，AUROC 0.9719；直接在 600 K 训练是 0.9754。
#AI4Science #MolecularDynamics
Harvard's @KempnerInst just showed one learned action scoring molecular paths across temperatures.
LEAP
Trained on alanine dipeptide at 500 K, it hit 0.9719 AUROC at 600 K with no retraining, vs 0.9754 when trained at 600 K directly.
#AI4Science #MolecularDynamics
How much time does it really take to prepare a molecular dynamics simulation?
https://t.co/kLoR046kQx
#GROMACS #MolecularDynamics #HPC #GPUComputing #Yobitel #AWS #ScientificComputing #ResearchComputing #Automation #Reproducibility
🔬 Modeling #YPO4 crystals with #moleculardynamics!
The authors proposed empirical interaction potentials that reproduce experimental thermal expansion data and agree with ab #initiocalculations of Frenkel #defectformation energies.
🔗 https://t.co/OFVQ7okJTG
𝐇𝐨𝐰 𝐢𝐬 𝐤𝐚𝐨𝐥𝐢𝐧𝐢𝐭𝐞/𝐰𝐚𝐭𝐞𝐫 𝐢𝐧𝐭𝐞𝐫𝐟𝐚𝐜𝐢𝐚𝐥 𝐡𝐲𝐝𝐫𝐚𝐭𝐢𝐨𝐧 𝐫𝐞𝐠𝐮𝐥𝐚𝐭𝐞𝐝?
🔗 Read more: https://t.co/9IldBJxEPd
#Kaolinite #AFM #MolecularDynamics #InterfacialScience
Could the wrong GPU turn a 3-week simulation into a 10-week job?
When running GROMACS on AWS, choosing between g4dn, g5, and g6 isn't just about picking the newest GPU.
Full comparison here: https://t.co/ztKdt2ecC4
#GROMACS #AWS #HPC #GPUComputing #MolecularDynamics #Yobitel
Finally got GROMACS molecular dynamics simulations live-streaming directly into Blender using Molecular Nodes! Done via Docker, IMDv3
1.44 picoseconds/72 frames, all-atom molecular dynamics simulation of lysozyme in water, 303.15 K/30°C
#GROMACS #Blender3D #MolecularDynamics #MolecularNodes
MD jobs failing or crawling? Here are 3 signs your GPU is the bottleneck—and how to pick the right upgrade for AMBER, GROMACS, or NAMD. https://t.co/eSCb3aA6Qv
#MolecularDynamics #GPU
✳️ Study of #Interfacial Properties of Anionic–Nonionic #Surfactants Based on Succinic Acid Derivatives via Molecular Dynamics Simulations and the IGMH Method
🔗 https://t.co/MvkQPLtpgy
#MolecularDynamics #openaccess #HirshfeldPartition
📑 Simulating Nano-Aluminum
👉 https://t.co/2W774r7WMG
This review examines how molecular dynamics reveals nano-aluminum oxidation and core–shell evolution, highlighting ReaxFF, ab initio methods, and challenges in experimental validation.
#MolecularDynamics #Nanomaterials
GROMACS on a good GPU turns weeks of CPU simulation time into hours.
Most researchers already know this. Getting reliable access to a good GPU is the harder part. Try GPU VPS from Contabo 👉https://t.co/nhnBHZvLmq
#GROMACS #MolecularDynamics
Master 𝙈𝙤𝙡𝙚𝙘𝙪𝙡𝙖𝙧 𝘿𝙮𝙣𝙖𝙢𝙞𝙘𝙨 𝙎𝙞𝙢𝙪𝙡𝙖𝙩𝙞𝙤𝙣 𝙪𝙨𝙞𝙣𝙜 𝙂𝙍𝙊𝙈𝘼𝘾𝙎 with a complete hands-on approach!
🔗 Register now https://t.co/yN9BVn05xt
#Bioinformatics #MolecularDynamics #GROMACS #ComputationalBiology #Biotechnology
Computational insights into SARS-CoV-2 inhibition
Vuppala, Kim, Zhao & Jang use molecular dynamics and MM-PBSA analyses to investigate structural and energetic features underlying SARS-CoV-2 nucleocapsid protein inhibition.
#SARSCoV2 #MolecularDynamics https://t.co/aVHVZ5sL4Y
How does DNA behave when sharply bent at the nanoscale?
Yeonho Song and Jun Soo Kim explore the structure and dynamics of highly bent DNA through molecular dynamics simulations.
#BKCS #DNA #MolecularDynamics #ComputationalChemistry https://t.co/PxXLgmL2WO
New open-source code: NALD_viscosity. A totally different route to viscosity: start from static MD snapshots, compute Hessian modes + affine-force couplings, and avoid the long noisy stress-correlation tails of Green–Kubo: https://t.co/bxs2SRjnNp
#Viscosity #MolecularDynamics
🚨 New paper in @J_A_C_S!
Using nonequilibrium molecular dynamics, we uncover atomistic steps underlying C-type inactivation in cardiac hERG channels, providing new insight into channel gating.
🔗 https://t.co/S9eJFqMffF
#MolecularDynamics #hERG
👉 If you want to know more: https://t.co/wnMcxULAa6
@Instituto de Química Médica y Biomedicina (IQMB-CSIC), @MolDrug AI Systems SL, @Universidad de La Laguna
#DrugDesign #MolecularDocking #MolecularDynamics #MineralocorticoidReceptor
💥Excited for the publication: "Integrated Computational Modeling Reveals a Structurally Plausible Transient Paclitaxel–NK2R Interaction"
🔗https://t.co/T52p6Crz83
📌 #Paclitaxel #BreastCancer #MolecularDocking #MolecularDynamics #ComputationalBiology #Bioinformatics
Last Seen Hashtags on Sotwe
dad #taboo
Seen from Spain
unexpected(*****)*******
Seen from Turkey
celeb
Seen from Philippines
candid
Seen from Thailand
minichatt
minichatt(**)* filter:native_video
Seen from Sweden
minichatt video()****************************
Seen from Greece
TeamPorta
Seen from Spain
minichat
Chudai
Seen from Turkey
Most Popular Users
Elon Musk 
@elonmusk
241.5M followers
Barack Obama
@barackobama
118.8M followers
Cristiano Ronaldo
@cristiano
114.5M followers
Donald J. Trump
@realdonaldtrump
111.8M followers
Narendra Modi
@narendramodi
107.1M followers
Rihanna
@rihanna
98.7M followers
NASA
@nasa
92.3M followers
Justin Bieber
@justinbieber
91.8M followers
KATY PERRY
@katyperry
90M followers
Taylor Swift
@taylorswift13
84M followers
Lady Gaga
@ladygaga
75.5M followers
Virat Kohli
@imvkohli
73.5M followers
Kim Kardashian
@kimkardashian
70.9M followers
YouTube
@youtube
68.8M followers
Neymar Jr
@neymarjr
66.5M followers
Bill Gates
@billgates
65.3M followers
Selena Gomez
@selenagomez
63.1M followers
The Ellen Show
@theellenshow
62.2M followers
CNN
@cnn
61.7M followers
X
@x
60.7M followers