Soumak Ghosh

Using computers right now to understand what is happening inside you and me. #computationalBiophysics #bioinorganic #IACS #SCS

[Soumak Ghosh @GSoumak]

Studying energetics of dynamically floppy systems!!! Check out this work for insights,how to tackle... 😶‍🌫️

[The Journal of Physical Chemistry @JPhysChem]

Check out this work by @GSoumak and @SkHasibo from ADLab, IACS, Kolkata on solvation effects in metal transfer reactions. A new multi-step approach to account for solvent participation and dynamical sampling of the solvation to improve energetic trends.
https://t.co/IhHsghqEYE

[Bijaya @Bijaya_Kaushik]

Lol how it is possible ? This is published.🤣

[JNCASR Bangalore @jncasr]

To commemorate the 60th anniversary of Aneesur Rahman's groundbreaking paper on #moleculardynamics 'Correlations in the Motion of Atoms in Liquid Argon', JNCASR, alongside @cecamEvents, effectively organised #mdat60 conference from 26-29 Feb 2024 @jncasr
https://t.co/dYPD4pwlVQ

[JCIM & JCTC Journals @JCIM_JCTC]

From Organic Fragments to Photoswitchable Catalysts: The OFF–ON Structural Repository for Transferable Kernel-Based Potentials #MolecularDynamics
https://t.co/8FsiIHEdoP
@CelerseF @GallaratiSimone @Juraskova_Ver @corminboeuf_lab
#JCIM Vol64 Issue4 #MachineLearning #DeepLearning

[Ragnar Bjornsson @RagnarBj]

@inigo_iribarren You could try our ASH: https://t.co/ZkcVcGQBJj
It is a general QM/MM program that allows you to select what QM-program (e.g. ORCA, xTB, CP2K etc.) you want with an OpenMM FF description (many MM FFs possible). You can do setup, MM and QM/MM in same env. https://t.co/D4D7VWqTAk

[Rumela Adhikary @rumela_adhikary]

Proud to be a part of the prestigious MD@60 conference organized jointly by @_CECAM and @jncasr .... And being in this frame with the eminent scientists all over the world... I am so much overwhelmed 😊

[The Alegre Group @TheAlegreGroup]

📢 Are you a computational chemist #compchem using Gaussian, ORCA... that analyze output files manually? (i.e., normal terminations, imag freqs, errors...)

These two AQME videos, 10 min total, could save you many hours and effort:

https://t.co/JvnMSAjZCw
https://t.co/bkk4yimcth

[Soumak Ghosh @GSoumak]

Attended the prestigious MD@60 conference jointly organised by @jncasr and @cecamEvents . It was a privilege to get to interact with some of the pioneers of the field. Special thanks to @jncbala sir, for the opportunity and making this event possible.

[Stefan Vučković @stefan_theochem]

John Perdew on density-corrected DFT. #APSMarchMeeting

[Ragnar Bjornsson @RagnarBj]

2 open PhD positions in #compchem in our group in Grenoble, France at the CEA
1. Predicting new catalysts for N2 fixation.
2. QM/MM and crystallography of CODH. With @kikicavazza. Funded by @LabexArcane
See https://t.co/EOlx6QTrOi
#compinorgchem #inorganic #bioinorganic

[Rumela Adhikary @rumela_adhikary]

Proud be a part of the prestigious MD@60 conference, organized by @_CECAM and @jncasr ....so glad to be in same frame in these simulation maestros Like Michele Parinello, Daan Frenkel, Benoit Roux... So glad that my poster got appreciated by them ....

[Membrane Protein PDB @MemProtPDB]

Antiviral drug recognition and elevator-type transport motions of CNT3 | Nat Chem Biol

https://t.co/AMb6SlydEy

[C&EN (Chemical & Engineering News) @cenmag]

In the latest edition of #PeriodicGraphics, Chemical educator and @compoundchem blogger @ndbrning paints a vivid picture of how colorants have been created and used throughout history: https://t.co/HIOXXBGVoD

[Navneet Shahi @Navneetshahi7]

‘Oh Janelia, you make me fall in love with the beauty of Science all over again!’

I’m honored to present my research at the ‘Bridging Diverse Perspectives on the Mechanistic Basis of Foraging’ conference at Janelia research campus.
#hhmi #janeliaresearchcampus #Conference

[Torsten Schöneberg @realSchoneberg]

There is always an exception - the first GPCR with eight transmembrane helices is an adhesion GPCR (ADGRG7).

https://t.co/qArGq6fPbW

[Argha Chakraborty @ArghaCh1806]

Received best poster award in @jncasr @cecamEvents MD@60 conference. Thank you @jncasr and @cecamEvents for arranging this fantastic conference for the 60 years of Rahaman's first paper on MD.
@iacskolkata