Farzin Sohraby
@farzinsohraby.bsky.social
Computational Structural Biologist working with Enhanced Sampling Molecular Dynamics simulation, ligand (un)binding and protein design.
Reposted by Farzin Sohraby
This paper is now accepted at JPC Letters!
pubs.acs.org/doi/10.1021/...
@unisyscat.bsky.social @tuberlin.bsky.social
#compchem
pubs.acs.org/doi/10.1021/...
@unisyscat.bsky.social @tuberlin.bsky.social
#compchem
July 31, 2025 at 7:02 AM
This paper is now accepted at JPC Letters!
pubs.acs.org/doi/10.1021/...
@unisyscat.bsky.social @tuberlin.bsky.social
#compchem
pubs.acs.org/doi/10.1021/...
@unisyscat.bsky.social @tuberlin.bsky.social
#compchem
Reposted by Farzin Sohraby
Tour with my research group yesterday at the Natural History Museum in Berlin! With T. rex skull in the back!
@farzinsohraby.bsky.social
@farzinsohraby.bsky.social
August 8, 2025 at 9:51 AM
Tour with my research group yesterday at the Natural History Museum in Berlin! With T. rex skull in the back!
@farzinsohraby.bsky.social
@farzinsohraby.bsky.social
Reposted by Farzin Sohraby
We also observe that the main bottleneck for ligand binding can shift between two states with different bottleneck widths, a feature which can be exploited to modulate the access of small molecules to the catalytic site of [NiFe] hydrogenases. (3/3)
June 3, 2025 at 7:18 AM
We also observe that the main bottleneck for ligand binding can shift between two states with different bottleneck widths, a feature which can be exploited to modulate the access of small molecules to the catalytic site of [NiFe] hydrogenases. (3/3)
Reposted by Farzin Sohraby
We observe path symmetry for binding and unbinding, and we propose the used of the pathway probabilities presented as a benchmark for enhanced sampling methods which investigate protein-ligand binding. (2/3)
June 3, 2025 at 7:18 AM
We observe path symmetry for binding and unbinding, and we propose the used of the pathway probabilities presented as a benchmark for enhanced sampling methods which investigate protein-ligand binding. (2/3)
Reposted by Farzin Sohraby
New manuscript from my group!
@farzinsohraby.bsky.social and I investigated H2 binding to / unbinding from [NiFe] hydrogenases using unbiased MD simulations. (1/3)
@unisyscat.bsky.social @tuberlin.bsky.social
#compchem
doi.org/10.26434/che...
@farzinsohraby.bsky.social and I investigated H2 binding to / unbinding from [NiFe] hydrogenases using unbiased MD simulations. (1/3)
@unisyscat.bsky.social @tuberlin.bsky.social
#compchem
doi.org/10.26434/che...
Symmetric Ligand Binding Pathways and Dual-State Bottleneck in [NiFe] Hydrogenases from Unbiased Molecular Dynamics
[NiFe] hydrogenases are a family of enzymes that can be used to produce biofuel, thus making them important for industrial applications. In this work, we utilized unbiased molecular dynamics (UMD) sim...
doi.org
June 3, 2025 at 7:18 AM
New manuscript from my group!
@farzinsohraby.bsky.social and I investigated H2 binding to / unbinding from [NiFe] hydrogenases using unbiased MD simulations. (1/3)
@unisyscat.bsky.social @tuberlin.bsky.social
#compchem
doi.org/10.26434/che...
@farzinsohraby.bsky.social and I investigated H2 binding to / unbinding from [NiFe] hydrogenases using unbiased MD simulations. (1/3)
@unisyscat.bsky.social @tuberlin.bsky.social
#compchem
doi.org/10.26434/che...
Reposted by Farzin Sohraby
Lunch with my group today to say goodbye to Laura (off to a PhD in Belgium) and to welcome Chiara and Philipp!
May 23, 2025 at 1:12 PM
Lunch with my group today to say goodbye to Laura (off to a PhD in Belgium) and to welcome Chiara and Philipp!
Reposted by Farzin Sohraby
New year, new paper!
Our paper presenting PathInHydro, a set of machine learning models to identify unbinding paths for gas molecules in [NiFe] hydrogenases, is now out in JCIM!
#compchem
pubs.acs.org/doi/10.1021/...
Our paper presenting PathInHydro, a set of machine learning models to identify unbinding paths for gas molecules in [NiFe] hydrogenases, is now out in JCIM!
#compchem
pubs.acs.org/doi/10.1021/...
January 8, 2025 at 8:57 AM
New year, new paper!
Our paper presenting PathInHydro, a set of machine learning models to identify unbinding paths for gas molecules in [NiFe] hydrogenases, is now out in JCIM!
#compchem
pubs.acs.org/doi/10.1021/...
Our paper presenting PathInHydro, a set of machine learning models to identify unbinding paths for gas molecules in [NiFe] hydrogenases, is now out in JCIM!
#compchem
pubs.acs.org/doi/10.1021/...
Reposted by Farzin Sohraby
We are seeking to hire a lab tech, this is an HHMI funded position, please share the job posting:
hhmi.wd1.myworkdayjobs.com/en-US/Extern...
hhmi.wd1.myworkdayjobs.com/en-US/Extern...
Lab Administration Research Technician- Bertozzi Lab
Primary Work Address: Beckman Center, Stanford, CA, 94305-5323 Current HHMI Employees, click here to apply via your Workday account. We are currently looking for a highly motivated Lab Administration ...
hhmi.wd1.myworkdayjobs.com
March 27, 2025 at 1:51 AM
We are seeking to hire a lab tech, this is an HHMI funded position, please share the job posting:
hhmi.wd1.myworkdayjobs.com/en-US/Extern...
hhmi.wd1.myworkdayjobs.com/en-US/Extern...
Reposted by Farzin Sohraby
The CECAM workshop "Predicting and understanding drug-target binding kinetics via molecular simulations", organized by @herrflow.bsky.social, @rebecca-wade.bsky.social, Giovanni Bottegoni and me, ended last Wednesday.
March 15, 2025 at 11:27 AM
The CECAM workshop "Predicting and understanding drug-target binding kinetics via molecular simulations", organized by @herrflow.bsky.social, @rebecca-wade.bsky.social, Giovanni Bottegoni and me, ended last Wednesday.