Prof. Tarak (Computational Chemistry, IIT Delhi)
Prof. Tarak (Computational Chemistry, IIT Delhi)
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Molecular Modelling and Simulations - Lecture 2
Overview of Thermodynamics and Phase Transitions
Переглядів: 19

Відео

Molecular Modelling and Simulations - Lecture I54:34Molecular Modelling and Simulations - Lecture I
Molecular Modelling and Simulations - Lecture I
Переглядів 8221 день тому
A brief introduction to molecular modelling and simulations.
Nylon synthesis…demonstrated by MSc student Mr. Anmol during our open house day at IIT Delhi1:21Nylon synthesis…demonstrated by MSc student Mr. Anmol during our open house day at IIT Delhi
Nylon synthesis…demonstrated by MSc student Mr. Anmol during our open house day at IIT Delhi
Переглядів 21521 день тому
Nylon synthesis…demonstrated by MSc student Mr. Anmol during our open house day at IIT Delhi
Morning 8 am class at IIT Delhi...winter days! Feels like hills station! #teaching #iitdelhi #winter0:17Morning 8 am class at IIT Delhi...winter days! Feels like hills station! #teaching #iitdelhi #winter
Morning 8 am class at IIT Delhi...winter days! Feels like hills station! #teaching #iitdelhi #winter
Переглядів 23211 місяців тому
Morning 8 am class at IIT Delhi...winter days! Feels like hills station! #teaching #iitdelhi #winter
Dimerization of atomically precise ligand-protected metal nanoclusters (MPCs) - MD simulations1:07Dimerization of atomically precise ligand-protected metal nanoclusters (MPCs) - MD simulations
Dimerization of atomically precise ligand-protected metal nanoclusters (MPCs) - MD simulations
Переглядів 7211 місяців тому
For more details, please check our recently-published article, Understanding Molecular Aggregation of Ligand-Protected Atomically-Precise Metal Nanoclusters, Vikas Tiwari and Tarak Karmakar* Cite this: J. Phys. Chem. Lett. 2023, 14, 29, 6686-6694 doi.org/10.1021/acs.jpclett.3c01770 (The video has been created using the VMD software.)
RARE21 (poster) Tarak Karmakar8:05RARE21 (poster) Tarak Karmakar
RARE21 (poster) Tarak Karmakar
Переглядів 202Рік тому
Description of my poster for RARE21 (IIT Kanpur)
Molecular Dynamics Simulations of the crystallization of CO2 from its fluid phase0:41Molecular Dynamics Simulations of the crystallization of CO2 from its fluid phase
Molecular Dynamics Simulations of the crystallization of CO2 from its fluid phase
Переглядів 257Рік тому
Order-disordered phase transitions of CO2 from its solid phase (dry ice) to a disordered fluid phase. This video is generated from an MD simulation trajectory using the VMD software. For more details see the research article. Collective Variables for the Study of Crystallization Tarak Karmakar, Michele Invernizzi, Valerio Rizzi, Michele Parrinello Molecular Physics, 119, 19-20, e1893848, 2021 l...
Solid-liquid phase transitions of Sodium Chloride (NaCl)0:25Solid-liquid phase transitions of Sodium Chloride (NaCl)
Solid-liquid phase transitions of Sodium Chloride (NaCl)
Переглядів 103Рік тому
Solid-liquid phase transitions of Sodium Chloride (NaCl)
Monolayer ligand-protected metal nanoclusters interacting with an anticancerous peptide, Melittin0:17Monolayer ligand-protected metal nanoclusters interacting with an anticancerous peptide, Melittin
Monolayer ligand-protected metal nanoclusters interacting with an anticancerous peptide, Melittin
Переглядів 257Рік тому
Monolayer ligand-protected metal nanoclusters interacting with an anticancerous peptide, Melittin
Monolayer Protected Metal Nanocluster interacting with an anticancerous peptide Melittin (bee venom)0:47Monolayer Protected Metal Nanocluster interacting with an anticancerous peptide Melittin (bee venom)
Monolayer Protected Metal Nanocluster interacting with an anticancerous peptide Melittin (bee venom)
Переглядів 150Рік тому
Monolayer Protected Metal Nanocluster interacting with an anticancerous peptide Melittin (bee venom)
Simulation of crystallization of isoniazid, an anti-tuberculosis drug, from methanol.0:33Simulation of crystallization of isoniazid, an anti-tuberculosis drug, from methanol.
Simulation of crystallization of isoniazid, an anti-tuberculosis drug, from methanol.
Переглядів 984 роки тому
Simulation of crystallization of isoniazid, an anti-tuberculosis drug, from methanol.
Molecular Dynamics Simulations of Crystal Nucleation from Solution at Constant Chemical Potential.1:05Molecular Dynamics Simulations of Crystal Nucleation from Solution at Constant Chemical Potential.
Molecular Dynamics Simulations of Crystal Nucleation from Solution at Constant Chemical Potential.
Переглядів 5825 років тому
Molecular Dynamics Simulations of Crystal Nucleation from Solution at Constant Chemical Potential.
Ligand unbinding from enzyme active site - mechanism and pathways.0:14Ligand unbinding from enzyme active site - mechanism and pathways.
Ligand unbinding from enzyme active site - mechanism and pathways.
Переглядів 4645 років тому
Ligand unbinding from enzyme active site - mechanism and pathways.
CO2 release from domain I of Oxalate decarboxylase enzyme0:11CO2 release from domain I of Oxalate decarboxylase enzyme
CO2 release from domain I of Oxalate decarboxylase enzyme
Переглядів 1055 років тому
CO2 release from domain I of Oxalate decarboxylase enzyme
Molecular dynamics simulation of PfHGXPRTase, WT and W181 mutants0:07Molecular dynamics simulation of PfHGXPRTase, WT and W181 mutants
Molecular dynamics simulation of PfHGXPRTase, WT and W181 mutants
Переглядів 635 років тому
Molecular dynamics simulation of PfHGXPRTase, WT and W181 mutants
In silico mutation: Molecular dynamics simulation of PfHGXPRTase W181T mutant0:07In silico mutation: Molecular dynamics simulation of PfHGXPRTase W181T mutant
In silico mutation: Molecular dynamics simulation of PfHGXPRTase W181T mutant
Переглядів 675 років тому
In silico mutation: Molecular dynamics simulation of PfHGXPRTase W181T mutant
In silico mutation: Molecular dynamics simulation of PfHGXPRTase W181F mutant0:07In silico mutation: Molecular dynamics simulation of PfHGXPRTase W181F mutant
In silico mutation: Molecular dynamics simulation of PfHGXPRTase W181F mutant
Переглядів 945 років тому
In silico mutation: Molecular dynamics simulation of PfHGXPRTase W181F mutant
In silico mutation: Molecular dynamics simulation of PfHGXPRTase W181S mutant0:07In silico mutation: Molecular dynamics simulation of PfHGXPRTase W181S mutant
In silico mutation: Molecular dynamics simulation of PfHGXPRTase W181S mutant
Переглядів 255 років тому
In silico mutation: Molecular dynamics simulation of PfHGXPRTase W181S mutant
In silico mutation: Molecular dynamics simulation of PfHGXPRTase W181Y mutant0:07In silico mutation: Molecular dynamics simulation of PfHGXPRTase W181Y mutant
In silico mutation: Molecular dynamics simulation of PfHGXPRTase W181Y mutant
Переглядів 565 років тому
In silico mutation: Molecular dynamics simulation of PfHGXPRTase W181Y mutant
Modeling crystal growth from solution: Simultaneous growth and dissolution of urea crystal0:33Modeling crystal growth from solution: Simultaneous growth and dissolution of urea crystal
Modeling crystal growth from solution: Simultaneous growth and dissolution of urea crystal
Переглядів 6756 років тому
Modeling crystal growth from solution: Simultaneous growth and dissolution of urea crystal
Flexible loop opening in PfHGXPRTase tetramer0:34Flexible loop opening in PfHGXPRTase tetramer
Flexible loop opening in PfHGXPRTase tetramer
Переглядів 1396 років тому
Flexible loop opening in PfHGXPRTase tetramer
Dipeptide conformational transition captured by metadynamics simulations0:09Dipeptide conformational transition captured by metadynamics simulations
Dipeptide conformational transition captured by metadynamics simulations
Переглядів 1086 років тому
Dipeptide conformational transition captured by metadynamics simulations
loop opening in PfHGXPRTase enzyme0:11loop opening in PfHGXPRTase enzyme
loop opening in PfHGXPRTase enzyme
Переглядів 4236 років тому
loop opening in PfHGXPRTase enzyme

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