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#freeenergycalculations search results

AIMSPressOA's profile picture. Advancing science and medicine with open access publishing. AIMS Press is an imprint of @AIM_Sciences #OpenAccess #Publishing
AIMS Press
 @AIMSPressOA
Sep 26

Call for Papers - AIMS Biophysics Special Issue: Molecular Dynamics & Free Energy Calculations: Current Limits and Future Breakthroughs Deadline: Jun 30, 2026 info：aimspress.com/aimsbpoa/artic… #MolecularDynamics #FreeEnergyCalculations #ComputationalBiophysics #CallForPapers

AIMSPressOA's tweet image. Call for Papers - AIMS Biophysics Special Issue: Molecular Dynamics & Free Energy Calculations: Current Limits and Future Breakthroughs Deadline: Jun 30, 2026 info：aimspress.com/aimsbpoa/artic… #MolecularDynamics #FreeEnergyCalculations #ComputationalBiophysics #CallForPapers
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Entropy_MDPI's profile picture. Entropy (ISSN 1099-4300; IF=2.0) is an international and interdisciplinary open access journal of entropy and information studies.
Entropy MDPI
 @Entropy_MDPI
Jan 18, 2022

New #SpecialIssue "Statistical Physics and Applications of the Monte Carlo Method", edited by Prof. Dr. António Luís Ferreira, is open for submission! mdpi.com/journal/entrop… #MonteCarloalgorithms #freeenergycalculations #phasetransitions

Entropy_MDPI's tweet image. New #SpecialIssue "Statistical Physics and Applications of the Monte Carlo Method", edited by Prof. Dr. António Luís Ferreira, is open for submission! mdpi.com/journal/entrop… #MonteCarloalgorithms #freeenergycalculations #phasetransitions
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Dr_BillyWN's profile picture. Post-doctoral #ComputationalChemistry #Researcher working in #DrugDesign and #MaterialsModelling - bridging the gap between chemical theory and application.
Billy Noonan
 @Dr_BillyWN
Apr 19, 2022

We just hit the 100-citation mark with our perspective piece in @JMedChem. Well done @davidkchalmers and @ElizabethYuriev ! Looking forward to submitting all of our work, including our paper on #MachineLearing. scholar.google.com.au/citations?user… #FreeEnergyCalculations #DrugDiscovery

Dr_BillyWN's tweet image. We just hit the 100-citation mark with our perspective piece in @JMedChem. Well done @davidkchalmers and @ElizabethYuriev ! Looking forward to submitting all of our work, including our paper on #MachineLearing. scholar.google.com.au/citations?user… #FreeEnergyCalculations #DrugDiscovery
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ries_benj's profile picture.
Benjamin Ries
 @ries_benj
May 14, 2023

Wow, the first live tutorial of OpenFE RBFE Calculations by David Swenson! Examples for cli and Python Layers. Can also be found here: docs.openfree.energy/en/stable/tuto… @openfreeenergy #OMSFSymposium2023 #ligandbinding #freeenergycalculations

ries_benj's tweet image. Wow, the first live tutorial of OpenFE RBFE Calculations by David Swenson! Examples for cli and Python Layers. Can also be found here: docs.openfree.energy/en/stable/tuto… @openfreeenergy #OMSFSymposium2023 #ligandbinding #freeenergycalculations
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AILSCI's profile picture. An #openaccess @ElsevierConnect journal publishing practical applications and theoretical advances of Artificial Intelligence in the Life Sciences.
AI in the Life Sciences
 @AILSCI
Dec 12, 2022

#openaccess "Optimizing Active Learning for Free Energy Calculations" Available on @AILSCI! 🔗Find out more here: bit.ly/3FqJJyV #AI #FreeEnergyCalculations #FEP #activelearning #opensource #compchem

AILSCI's tweet image. #openaccess "Optimizing Active Learning for Free Energy Calculations" Available on @AILSCI! 🔗Find out more here: bit.ly/3FqJJyV #AI #FreeEnergyCalculations #FEP #activelearning #opensource #compchem
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ries_benj's profile picture.
Benjamin Ries
 @ries_benj
Apr 5, 2022

And we developed a graph-based algorithm automatically finding distance restraints for linked dual topology #FreeEnergyCalculations, that can also deal with #scaffoldhopping Transformations and #multistate Systems!

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CompBioPhys's profile picture. news and views from the research groups of H. Grubmüller, B. de Groot and A. Godec @mpi_nat Göttingen, Germany, Imprint: https://t.co/LsGpAHa8MP
Theoretical & Computational Biophysics Department
 @CompBioPhys
Feb 17, 2020

At 10.45 Martin Reinhardt will present his work on the determination of free energy differences through variational morphing. Come and see his work in room 31ABC, where he will kick-off the molecular dynamics platform session! #bps20 #kristian_at_bps20 #freeenergycalculations

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ries_benj's profile picture.
Benjamin Ries
 @ries_benj
Apr 5, 2022

Have you ever wondered if you are using single, hybrid or dual topology for your #FreeEnergyCalculations? We systematically categorized these terms from a modern perspective in our last manuscript! Thanks to @RiederSalome, Clemens Rhiner, Philippe Hünenberger & Sereina Riniker!->

rinikerlab's profile picture.
Riniker lab @ ETHZ
 @rinikerlab
Apr 4, 2022

You want to calculate binding free energies with a high-throughput dual topology approach, but are struggling with the distance restrains? Use RestraintMaker! It finds optimal restrains and comes with an interactive PyMol GUI. #compchem #FreeEnergy link.springer.com/article/10.100…

link.springer.com

RestraintMaker: a graph-based approach to select distance restraints in free-energy calculations...

Journal of Computer-Aided Molecular Design - The calculation of relative binding free energies (RBFE) involves the choice of the end-state/system representation, of a sampling approach, and of a...

Source: link.springer.com
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AIMSPressOA's profile picture. Advancing science and medicine with open access publishing. AIMS Press is an imprint of @AIM_Sciences #OpenAccess #Publishing
AIMS Press
 @AIMSPressOA
Sep 26

Call for Papers - AIMS Biophysics Special Issue: Molecular Dynamics & Free Energy Calculations: Current Limits and Future Breakthroughs Deadline: Jun 30, 2026 info：aimspress.com/aimsbpoa/artic… #MolecularDynamics #FreeEnergyCalculations #ComputationalBiophysics #CallForPapers

AIMSPressOA's tweet image. Call for Papers - AIMS Biophysics Special Issue: Molecular Dynamics & Free Energy Calculations: Current Limits and Future Breakthroughs Deadline: Jun 30, 2026 info：aimspress.com/aimsbpoa/artic… #MolecularDynamics #FreeEnergyCalculations #ComputationalBiophysics #CallForPapers
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ries_benj's profile picture.
Benjamin Ries
 @ries_benj
May 14, 2023

Wow, the first live tutorial of OpenFE RBFE Calculations by David Swenson! Examples for cli and Python Layers. Can also be found here: docs.openfree.energy/en/stable/tuto… @openfreeenergy #OMSFSymposium2023 #ligandbinding #freeenergycalculations

ries_benj's tweet image. Wow, the first live tutorial of OpenFE RBFE Calculations by David Swenson! Examples for cli and Python Layers. Can also be found here: docs.openfree.energy/en/stable/tuto… @openfreeenergy #OMSFSymposium2023 #ligandbinding #freeenergycalculations
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AILSCI's profile picture. An #openaccess @ElsevierConnect journal publishing practical applications and theoretical advances of Artificial Intelligence in the Life Sciences.
AI in the Life Sciences
 @AILSCI
Dec 12, 2022

#openaccess "Optimizing Active Learning for Free Energy Calculations" Available on @AILSCI! 🔗Find out more here: bit.ly/3FqJJyV #AI #FreeEnergyCalculations #FEP #activelearning #opensource #compchem

AILSCI's tweet image. #openaccess "Optimizing Active Learning for Free Energy Calculations" Available on @AILSCI! 🔗Find out more here: bit.ly/3FqJJyV #AI #FreeEnergyCalculations #FEP #activelearning #opensource #compchem
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Dr_BillyWN's profile picture. Post-doctoral #ComputationalChemistry #Researcher working in #DrugDesign and #MaterialsModelling - bridging the gap between chemical theory and application.
Billy Noonan
 @Dr_BillyWN
Apr 19, 2022

We just hit the 100-citation mark with our perspective piece in @JMedChem. Well done @davidkchalmers and @ElizabethYuriev ! Looking forward to submitting all of our work, including our paper on #MachineLearing. scholar.google.com.au/citations?user… #FreeEnergyCalculations #DrugDiscovery

Dr_BillyWN's tweet image. We just hit the 100-citation mark with our perspective piece in @JMedChem. Well done @davidkchalmers and @ElizabethYuriev ! Looking forward to submitting all of our work, including our paper on #MachineLearing. scholar.google.com.au/citations?user… #FreeEnergyCalculations #DrugDiscovery
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ries_benj's profile picture.
Benjamin Ries
 @ries_benj
Apr 5, 2022

And we developed a graph-based algorithm automatically finding distance restraints for linked dual topology #FreeEnergyCalculations, that can also deal with #scaffoldhopping Transformations and #multistate Systems!

1
0
1
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ries_benj's profile picture.
Benjamin Ries
 @ries_benj
Apr 5, 2022

Have you ever wondered if you are using single, hybrid or dual topology for your #FreeEnergyCalculations? We systematically categorized these terms from a modern perspective in our last manuscript! Thanks to @RiederSalome, Clemens Rhiner, Philippe Hünenberger & Sereina Riniker!->

rinikerlab's profile picture.
Riniker lab @ ETHZ
 @rinikerlab
Apr 4, 2022

You want to calculate binding free energies with a high-throughput dual topology approach, but are struggling with the distance restrains? Use RestraintMaker! It finds optimal restrains and comes with an interactive PyMol GUI. #compchem #FreeEnergy link.springer.com/article/10.100…

link.springer.com

RestraintMaker: a graph-based approach to select distance restraints in free-energy calculations...

Journal of Computer-Aided Molecular Design - The calculation of relative binding free energies (RBFE) involves the choice of the end-state/system representation, of a sampling approach, and of a...

Source: link.springer.com
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Entropy_MDPI's profile picture. Entropy (ISSN 1099-4300; IF=2.0) is an international and interdisciplinary open access journal of entropy and information studies.
Entropy MDPI
 @Entropy_MDPI
Jan 18, 2022

New #SpecialIssue "Statistical Physics and Applications of the Monte Carlo Method", edited by Prof. Dr. António Luís Ferreira, is open for submission! mdpi.com/journal/entrop… #MonteCarloalgorithms #freeenergycalculations #phasetransitions

Entropy_MDPI's tweet image. New #SpecialIssue "Statistical Physics and Applications of the Monte Carlo Method", edited by Prof. Dr. António Luís Ferreira, is open for submission! mdpi.com/journal/entrop… #MonteCarloalgorithms #freeenergycalculations #phasetransitions
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CompBioPhys's profile picture. news and views from the research groups of H. Grubmüller, B. de Groot and A. Godec @mpi_nat Göttingen, Germany, Imprint: https://t.co/LsGpAHa8MP
Theoretical & Computational Biophysics Department
 @CompBioPhys
Feb 17, 2020

At 10.45 Martin Reinhardt will present his work on the determination of free energy differences through variational morphing. Come and see his work in room 31ABC, where he will kick-off the molecular dynamics platform session! #bps20 #kristian_at_bps20 #freeenergycalculations

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No results for "#freeenergycalculations"
AIMSPressOA's profile picture. Advancing science and medicine with open access publishing. AIMS Press is an imprint of @AIM_Sciences #OpenAccess #Publishing
AIMS Press
 @AIMSPressOA
Sep 26

Call for Papers - AIMS Biophysics Special Issue: Molecular Dynamics & Free Energy Calculations: Current Limits and Future Breakthroughs Deadline: Jun 30, 2026 info：aimspress.com/aimsbpoa/artic… #MolecularDynamics #FreeEnergyCalculations #ComputationalBiophysics #CallForPapers

AIMSPressOA's tweet image. Call for Papers - AIMS Biophysics Special Issue: Molecular Dynamics & Free Energy Calculations: Current Limits and Future Breakthroughs Deadline: Jun 30, 2026 info：aimspress.com/aimsbpoa/artic… #MolecularDynamics #FreeEnergyCalculations #ComputationalBiophysics #CallForPapers
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Entropy_MDPI's profile picture. Entropy (ISSN 1099-4300; IF=2.0) is an international and interdisciplinary open access journal of entropy and information studies.
Entropy MDPI
 @Entropy_MDPI
Jan 18, 2022

New #SpecialIssue "Statistical Physics and Applications of the Monte Carlo Method", edited by Prof. Dr. António Luís Ferreira, is open for submission! mdpi.com/journal/entrop… #MonteCarloalgorithms #freeenergycalculations #phasetransitions

Entropy_MDPI's tweet image. New #SpecialIssue "Statistical Physics and Applications of the Monte Carlo Method", edited by Prof. Dr. António Luís Ferreira, is open for submission! mdpi.com/journal/entrop… #MonteCarloalgorithms #freeenergycalculations #phasetransitions
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ries_benj's profile picture.
Benjamin Ries
 @ries_benj
May 14, 2023

Wow, the first live tutorial of OpenFE RBFE Calculations by David Swenson! Examples for cli and Python Layers. Can also be found here: docs.openfree.energy/en/stable/tuto… @openfreeenergy #OMSFSymposium2023 #ligandbinding #freeenergycalculations

ries_benj's tweet image. Wow, the first live tutorial of OpenFE RBFE Calculations by David Swenson! Examples for cli and Python Layers. Can also be found here: docs.openfree.energy/en/stable/tuto… @openfreeenergy #OMSFSymposium2023 #ligandbinding #freeenergycalculations
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Dr_BillyWN's profile picture. Post-doctoral #ComputationalChemistry #Researcher working in #DrugDesign and #MaterialsModelling - bridging the gap between chemical theory and application.
Billy Noonan
 @Dr_BillyWN
Apr 19, 2022

We just hit the 100-citation mark with our perspective piece in @JMedChem. Well done @davidkchalmers and @ElizabethYuriev ! Looking forward to submitting all of our work, including our paper on #MachineLearing. scholar.google.com.au/citations?user… #FreeEnergyCalculations #DrugDiscovery

Dr_BillyWN's tweet image. We just hit the 100-citation mark with our perspective piece in @JMedChem. Well done @davidkchalmers and @ElizabethYuriev ! Looking forward to submitting all of our work, including our paper on #MachineLearing. scholar.google.com.au/citations?user… #FreeEnergyCalculations #DrugDiscovery
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AILSCI's profile picture. An #openaccess @ElsevierConnect journal publishing practical applications and theoretical advances of Artificial Intelligence in the Life Sciences.
AI in the Life Sciences
 @AILSCI
Dec 12, 2022

#openaccess "Optimizing Active Learning for Free Energy Calculations" Available on @AILSCI! 🔗Find out more here: bit.ly/3FqJJyV #AI #FreeEnergyCalculations #FEP #activelearning #opensource #compchem

AILSCI's tweet image. #openaccess "Optimizing Active Learning for Free Energy Calculations" Available on @AILSCI! 🔗Find out more here: bit.ly/3FqJJyV #AI #FreeEnergyCalculations #FEP #activelearning #opensource #compchem
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