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Episode 19 - Alex MacKerell: Simple physics, missing experimental data, and model compatibility
Manage episode 439077085 series 3555369
In episode 19, Alex and I discuss the history and future of developments in the CHARMM family of force fields, and whether Alex believes there is more physics that we need to include in our classical energy functions to work around our current challenges in biomolecular modeling. Throughout the conversation, he's advocated for a pragmatic, down-to-earth approach, with the idea of "big molecules, small physics". Alex also highlights the need to augment AI tools with HI, or human intelligence, arguing that so far most attempts at automating model development too much end up with parameters that are unphysical and non-transferable. Yet another interesting point is our often surprising reliance on truly ancient experimental data, and we try to make a point that these very non-sexy physical chemistry measurements straight from the 60s and 70s could truly advance the field if anyone was willing to fund them and actually get them done.
33 פרקים
Manage episode 439077085 series 3555369
In episode 19, Alex and I discuss the history and future of developments in the CHARMM family of force fields, and whether Alex believes there is more physics that we need to include in our classical energy functions to work around our current challenges in biomolecular modeling. Throughout the conversation, he's advocated for a pragmatic, down-to-earth approach, with the idea of "big molecules, small physics". Alex also highlights the need to augment AI tools with HI, or human intelligence, arguing that so far most attempts at automating model development too much end up with parameters that are unphysical and non-transferable. Yet another interesting point is our often surprising reliance on truly ancient experimental data, and we try to make a point that these very non-sexy physical chemistry measurements straight from the 60s and 70s could truly advance the field if anyone was willing to fund them and actually get them done.
33 פרקים
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1 Episode 29 - Jérôme Hénin: Free energy methods, building useful software, and human learning from biomolecular systems 46:01

1 Episode 28 - Yuji Sugita: Replica exchange, software for massive simulations, and importance of long-distance collaborations 38:54

1 Episode 27 - Kresten Lindorff-Larsen: Refining force fields, the science of intrinsically disordered proteins, and writing better grant proposals 49:42

1 Episode 26 - Pratyush Tiwary: Infusing AI with physics, understanding emergent phenomena, the value of education and thinking 44:16

1 Episode 25 - Ivet Bahar: Elastic network models, targeting hinges for drug discovery, persistence and alertness 39:32

1 Episode 24½ - My thoughts on season 3 26:17

1 Episode 24 - Katarzyna Marcinkiewicz [Nature Communications]: The job of a full-time editor, transparency and other novelties in publishing, and coaching the review process 49:16

1 Episode 23 - Zoe Cournia: Precision medicine, designing allosteric drugs, and the role of an academic editor 50:00

1 Episode 22 - Lucie Delemotte: Enhanced sampling methods, alternative publishing models, and becoming a parent in academia 48:58

1 Episode 21 - Tamar Schlick: A mathematician's path to biology, RNA frameshifting, and why scientists (should!) run 44:49

1 Episode 20 - Rommie Amaro: Simulating viruses, cross-disciplinary complexity, and the brain drain 42:52

1 Episode 19 - Alex MacKerell: Simple physics, missing experimental data, and model compatibility 26:14

1 Episode 18 - Erik Lindahl: Finding simple and novel ideas, starting an experimental lab, and ligand-gated ion channels 36:58

1 Episode 17 - Caroline Lynn Kamerlin: Deep interdisciplinarity, enzyme promiscuity, and science in society 40:30

1 Episode 16½ - End-of-season 2 commentary 19:23

1 Episode 16 - Janusz Bujnicki: Structural modeling, RNA modifications, and advising policy-makers on science 28:51

1 Episode 15 - Paulo CT Souza: Developing a universal coarse-grained force field, and approaching the science of molecular complexity 26:41

1 Episode 14 - Syma Khalid: New ways to fight bacteria, the bacterial envelope, and kindness & openness in academia 23:00

1 Episode 13 - Daniel Zuckerman: Trajectory ensembles, writing books, and learning biology through physics 29:45

1 Episode 12 - Vlad Cojocaru: Simulating transcriptional regulation, returning to our home countries, and the scales of the genome 27:12

1 Episode 11 - Justin Lemkul: Providing technical help online, sharing expertise, and polarization in nucleic acids 29:38

1 Episode 10 - Ariane Nunes-Alves: Kinetics in drug design, molecular crowding, and the social life of a PI 19:13

1 Episode 9 - Michele Vendruscolo: Preventing protein misfolding, fostering public engagement of scientists, and AI tools in drug design 31:21

1 Episode 8½ - My commentary: Wrapping up the first season 20:15

1 Episode 8 - Rossen Apostolov [BioExcel]: Managing scientific collaboration, the biggest project of European biophysics, and seeding schools of thought 27:13

1 Episode 7 - Aleksei Aksimentiev: Nanobiotechnology, the importance of mentoring, and engineering serendipity 37:38

1 Episode 6 - Giulia Palermo: Reimagining scientific creativity, the RNA revolution, and truly multiscale systems 24:24

1 Episode 5 - Paul Robustelli: The dissolving barrier between industry and academia, embracing our artistic side, and new models of funding 30:04

1 Episode 4 - Modesto Orozco: Computations driving experiments, opening simulation data, and integrating knowledge across sources and scales 24:18

1 Episode 3 - Wojtek Kopeć: Science as a social endeavor, learning from industry, and the experience of starting a new lab 35:51
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