aravind_ram_
@aravind_ram_
Followers
70
Following
220
Media
9
Statuses
52
Postdoc @univca | Ph.D. Structural Bioinformatics | Past : @UAM_IBMiB Poznań and @IIMCB_Poland | Cycling enthusiast & hobby cook
Joined October 2021
RT @CarlssonLab: Identifying ligands for therapeutic targets among billions of compounds is challenging! Can we search ultra-large chemic….
0
21
0
RT @WEHI_research: World-first: researchers have discovered what protein #PINK1 looks like in humans and how it is activated, solving a dec….
0
7
0
RT @JCIM_JCTC: Water Migration through Enzyme Tunnels Is Sensitive to the Choice of Explicit Water Model #MolecularDynamics ..
0
8
0
5/5 Our findings underscore the importance of choosing the right water model in simulations, whether for enzyme design, drug discovery, or understanding fundamental biological processes. #DrugDiscovery #BiomolecularSimulations.
0
0
0
4/5 We observed similar results across other enzymes like CYP2D6 & AldO, which have buried active sites. This suggests that water model selection can affect enzyme behavior more broadly than previously thought. #ComputationalBiology #MolecularModeling
1
0
0
3/5 But why does this matter? Water movement within enzyme tunnels plays a crucial role in enzyme function, impacting processes like catalysis and substrate binding. Accurate simulation of these dynamics is key for rational enzyme design. #ProteinFunction #EnzymeEngineering.
1
0
0
2/5 Our study shows that TIP3P facilitates faster water migration, transporting 2.5x more water molecules than OPC and 1.7x more than TIP4P-Ew. This is due to faster transit times through enzyme tunnels. #WaterModels #EnzymeDynamics
1
0
0
1/5 🧵 Thrilled to share our latest research with @JanBrezovsky1 & @tunnelinggroup! We investigated how different water models (TIP3P, OPC, TIP4P-Ew) affect water migration and transport kinetics through enzyme tunnels. Read here ->
1
2
7
RT @JanBrezovsky1: A lot of work still to do, but indeed seems that CG MD simulations can be quite a good substitute for demanding all-atom….
0
3
0
RT @carseq: In our recent paper we observed that when water molecules cross shallow spaces, several Hydrogen bonds….
0
8
0
Our recent publication!.
We know that water can traverse almost any barrier by entering minuscule spaces. Does the same happen at molecular level in proteins?.In our recent paper, together with @JanBrezovsky1, we study and challenge common views of water transport in proteins 1/3.
0
0
2
Defended my #PhD thesis yesterday ! This wouldn't be possible without the support of my wonderful mentor @JanBrezovsky1 and to my institutes @IMBB_AMU,@IIMCB_Poland and University @UAM_Poznan :)
4
1
12
0
32
0
RT @ipptpan: Our next Biomolecular Modelling Seminar will be delivered by:.👉 Prof. Dr. Jan Brezovský @JanBrezovsky1.🕒 June 7, 2023 at 12 hr….
0
1
0
Happy to be a co-author of this publication ! Redefining the rules for 'open' tunnels.
Here, we revisit the rules defining open tunnels in enzymes allowing them to work. So far, it was common to consider only those > 1.4 Å to be accessible to water molecules. Surprise, about 1/5 of waters flows by much smaller tunnels!! #Bioinformatics, #biotechnology #compchem.
0
0
0
Presented a poster in the topic "Tunnels in Haloalkane Dehalogenase and the impact of water models on them" at #ggmm2023 conference at #Toulouse, France. I met experts in my field :) #MDSimulations #compchem
0
1
6
Great work from my colleague ! I highly recommend to give it a read.
I am pleased to announce that, together with @JanBrezovsky1 , we designed the first set of penicillin G acylase variants tuned to cleave signal molecules of different bacterial species. The full text can be found here: @IIMCB_Poland, @UAM_IBMiB, @NCN_PL.
0
0
0
Not a good news when you see bacteria is resistant to the last-resort treatment - Colistin :(.
🚨 UNA HISTORIA DE TERROR 🚨. Una historia que se repite cada vez con más frecuencia, (Pseudomonas aeruginosa resistente a todos los antibióticos).
1
0
0