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26 results for “voelzlab”
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Check out our new paper in #PCCP as part of the SAMPL Challenges: SAMPL9 collection:
Expanded ensemble predictions of absolute binding free energies in the SAMPL9 host--guest challenge. Hurley, M.F., Raddi, R.M., Pattis, J.G. and Voelz. Phys. Chem. Chem. Phys. (2023), 25, 32393-32406
https://doi.org/10.1039/D3CP02197A#chemistry #compchem #FEP #FreeEnergy #drugdesign #biophysics #foldingathome #RSC
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Check out our new paper in #PCCP as part of the SAMPL Challenges: SAMPL9 collection:
Expanded ensemble predictions of absolute binding free energies in the SAMPL9 host--guest challenge. Hurley, M.F., Raddi, R.M., Pattis, J.G. and Voelz. Phys. Chem. Chem. Phys. (2023), 25, 32393-32406
https://doi.org/10.1039/D3CP02197A#chemistry #compchem #FEP #FreeEnergy #drugdesign #biophysics #foldingathome #RSC
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Check out our new paper in #PCCP as part of the SAMPL Challenges: SAMPL9 collection:
Expanded ensemble predictions of absolute binding free energies in the SAMPL9 host--guest challenge. Hurley, M.F., Raddi, R.M., Pattis, J.G. and Voelz. Phys. Chem. Chem. Phys. (2023), 25, 32393-32406
https://doi.org/10.1039/D3CP02197A#chemistry #compchem #FEP #FreeEnergy #drugdesign #biophysics #foldingathome #RSC
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Check out our new paper in #PCCP as part of the SAMPL Challenges: SAMPL9 collection:
Expanded ensemble predictions of absolute binding free energies in the SAMPL9 host--guest challenge. Hurley, M.F., Raddi, R.M., Pattis, J.G. and Voelz. Phys. Chem. Chem. Phys. (2023), 25, 32393-32406
https://doi.org/10.1039/D3CP02197A#chemistry #compchem #FEP #FreeEnergy #drugdesign #biophysics #foldingathome #RSC
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Check out our new paper in #PCCP as part of the SAMPL Challenges: SAMPL9 collection:
Expanded ensemble predictions of absolute binding free energies in the SAMPL9 host--guest challenge. Hurley, M.F., Raddi, R.M., Pattis, J.G. and Voelz. Phys. Chem. Chem. Phys. (2023), 25, 32393-32406
https://doi.org/10.1039/D3CP02197A#chemistry #compchem #FEP #FreeEnergy #drugdesign #biophysics #foldingathome #RSC
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Congrats to Tim Marshall for successfully defending his #PhD Thesis!
Tim's work focused on using MSMs as a platform for evaluating force fields and examining whether simulations can quantitatively predict how mutations affect folding stability, toward the prospect of simulation-based virtual screening for protein design. Several manuscripts describing this work are still in preparation, so stay tuned for preprints.
#compchem #chemistry #molecularsimulation #biophysics #Temple
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Congrats to Tim Marshall for successfully defending his #PhD Thesis!
Tim's work focused on using MSMs as a platform for evaluating force fields and examining whether simulations can quantitatively predict how mutations affect folding stability, toward the prospect of simulation-based virtual screening for protein design. Several manuscripts describing this work are still in preparation, so stay tuned for preprints.
#compchem #chemistry #molecularsimulation #biophysics #Temple
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Congrats to Tim Marshall for successfully defending his #PhD Thesis!
Tim's work focused on using MSMs as a platform for evaluating force fields and examining whether simulations can quantitatively predict how mutations affect folding stability, toward the prospect of simulation-based virtual screening for protein design. Several manuscripts describing this work are still in preparation, so stay tuned for preprints.
#compchem #chemistry #molecularsimulation #biophysics #Temple
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Congrats to Tim Marshall for successfully defending his #PhD Thesis!
Tim's work focused on using MSMs as a platform for evaluating force fields and examining whether simulations can quantitatively predict how mutations affect folding stability, toward the prospect of simulation-based virtual screening for protein design. Several manuscripts describing this work are still in preparation, so stay tuned for preprints.
#compchem #chemistry #molecularsimulation #biophysics #Temple
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Congrats to Tim Marshall for successfully defending his #PhD Thesis!
Tim's work focused on using MSMs as a platform for evaluating force fields and examining whether simulations can quantitatively predict how mutations affect folding stability, toward the prospect of simulation-based virtual screening for protein design. Several manuscripts describing this work are still in preparation, so stay tuned for preprints.
#compchem #chemistry #molecularsimulation #biophysics #Temple
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I really enjoyed this #AmericanChemicalSociety ACS Reactions video by @gsz on a new method to recycle polyester/cotton blends. If only all journal club talks were this good! #chemistry #ACS #chemiverse
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I really enjoyed this #AmericanChemicalSociety ACS Reactions video by @gsz on a new method to recycle polyester/cotton blends. If only all journal club talks were this good! #chemistry #ACS #chemiverse
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I really enjoyed this #AmericanChemicalSociety ACS Reactions video by @gsz on a new method to recycle polyester/cotton blends. If only all journal club talks were this good! #chemistry #ACS #chemiverse
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I really enjoyed this #AmericanChemicalSociety ACS Reactions video by @gsz on a new method to recycle polyester/cotton blends. If only all journal club talks were this good! #chemistry #ACS #chemiverse
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I really enjoyed this #AmericanChemicalSociety ACS Reactions video by @gsz on a new method to recycle polyester/cotton blends. If only all journal club talks were this good! #chemistry #ACS #chemiverse
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Just discovered my new #jawn - Federal Donuts’ breakfast sandwich. Steamed-then-quick fried scrambled eggs + bacon + cooper cheese + cherry pepper relish on a potato roll. #philly #federaldonuts
https://billypenn.com/2019/03/04/taste-testing-federal-donuts-new-breakfast-sandwich/
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Our new paper is now out in #JCIM !
BICePs v2.0: Software for Ensemble Reweighting Using Bayesian Inference of Conformational Populations
https://doi.org/10.1021/acs.jcim.2c01296
Congrats to Rob Raddi on this paper and for coding this more user-friendly and extensible Python package #BayesianInference #compchem #chemistry #biophysics
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Our new paper is now out in #JCIM !
BICePs v2.0: Software for Ensemble Reweighting Using Bayesian Inference of Conformational Populations
https://doi.org/10.1021/acs.jcim.2c01296
Congrats to Rob Raddi on this paper and for coding this more user-friendly and extensible Python package #BayesianInference #compchem #chemistry #biophysics
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Our new paper is now out in #JCIM !
BICePs v2.0: Software for Ensemble Reweighting Using Bayesian Inference of Conformational Populations
https://doi.org/10.1021/acs.jcim.2c01296
Congrats to Rob Raddi on this paper and for coding this more user-friendly and extensible Python package #BayesianInference #compchem #chemistry #biophysics
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Our new paper is now out in #JCIM !
BICePs v2.0: Software for Ensemble Reweighting Using Bayesian Inference of Conformational Populations
https://doi.org/10.1021/acs.jcim.2c01296
Congrats to Rob Raddi on this paper and for coding this more user-friendly and extensible Python package #BayesianInference #compchem #chemistry #biophysics
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Our new paper is now out in #JCIM !
BICePs v2.0: Software for Ensemble Reweighting Using Bayesian Inference of Conformational Populations
https://doi.org/10.1021/acs.jcim.2c01296
Congrats to Rob Raddi on this paper and for coding this more user-friendly and extensible Python package #BayesianInference #compchem #chemistry #biophysics
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Come see the #bps2023 poster presentations from our group today! #biophysics #chemistry #compchem
1361-pos Board B490
BICEPS REPX: FORCE FIELD VALIDATION BY A BAYESIAN/MAXIMUM ENTROPY APPROACH. Robert Raddi, Tim Marshall, Vincent Voelz889-pos Board B18
COMPUTATIONAL FRAGMENT SCREENING OF DIMERIC SARS-COV-2 MAIN PROTEASE. Rashad L. Reid, Vincent Voelz -
I’m an Associate Professor of #chemistry at #TempleUniv. My #compchem lab uses #molecularsimulation and #statmech to study #protein dynamics.
Researcher with Folding@home, Interested in leveraging distributed simulations and #ML for #drugdiscovery, especially for foldable #cyclicpeptides, designed miniproteins, and #peptoids; #bayesian inference fan.
I look forward to learning about all the #science people are doing, and being part of a non-algorithmic ad-free space!
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I’m an Associate Professor of #chemistry at #TempleUniv. My #compchem lab uses #molecularsimulation and #statmech to study #protein dynamics.
Researcher with Folding@home, Interested in leveraging distributed simulations and #ML for #drugdiscovery, especially for foldable #cyclicpeptides, designed miniproteins, and #peptoids; #bayesian inference fan.
I look forward to learning about all the #science people are doing, and being part of a non-algorithmic ad-free space!
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I’m an Associate Professor of #chemistry at #TempleUniv. My #compchem lab uses #molecularsimulation and #statmech to study #protein dynamics.
Researcher with Folding@home, Interested in leveraging distributed simulations and #ML for #drugdiscovery, especially for foldable #cyclicpeptides, designed miniproteins, and #peptoids; #bayesian inference fan.
I look forward to learning about all the #science people are doing, and being part of a non-algorithmic ad-free space!
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I’m an Associate Professor of #chemistry at #TempleUniv. My #compchem lab uses #molecularsimulation and #statmech to study #protein dynamics.
Researcher with Folding@home, Interested in leveraging distributed simulations and #ML for #drugdiscovery, especially for foldable #cyclicpeptides, designed miniproteins, and #peptoids; #bayesian inference fan.
I look forward to learning about all the #science people are doing, and being part of a non-algorithmic ad-free space!