Items where Division is "Current Faculties > Faculty of Engineering and Physical Sciences > Chemistry and Chemical Engineering > Computational Systems Chemistry
Chemistry and Chemical Engineering > Computational Systems Chemistry" and Year is 2021
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Number of items: 171.
Type: Conference or Workshop Item
| 2021
| Item not available on this server.
Type: Conference or Workshop Item
| 2021
| Item not available on this server.
AI3SD Video: How to detect unexpected features & physical processes in single-molecule data - Tim Albrecht
Type: Conference or Workshop Item
| 2021
AI3SD Intern Project: Predicting IUPAC names of inorganic compounds with deep learning - Thomas Allam and Simon J. Coles
Type: Monograph
| 2021
| University of Southampton
Computational methods and tools in antimicrobial peptide research - Pietro G.A. Aronica, Lauren, Marie Reid, Nirali Desai, Jianguo Li, Stephen J Fox, Shilpa Yadahalli, Jonathan W. Essex and Chandra Verma
Type: Review
| 2021
AI3SD Video: Deep Learning enhanced prediction of protein structure and dynamics - Martina Audagnotto
Type: Conference or Workshop Item
| 2021
AI3SD Intern Project: A deep neural network for structural relaxation of metal-organic interfaces - Rhyan Barrett and Reinhard J. Maurer
Type: Monograph
| 2021
| University of Southampton
AI3SD Video: Ontologies, Natural Language, Annotation and Chemistry - Colin Batchelor
Type: Conference or Workshop Item
| 2021
Electrochemistry from first-principles in the grand canonical ensemble - Arihant Bhandari, Chao Peng, Jacek Dziedzic, Lucian Anton, John R. Owen, Denis Kramer and Chris Kriton Skylaris
Type: Article
| 2021
AI3SD Video: Preserving Structural Motifs in Machine-Learning Approaches to Modeling Water Clusters - Jenna A. Bilbrey
Type: Conference or Workshop Item
| 2021
A trust framework for digital food systems - Stephen, Jonathan Brewer, Simon Pearson, Roger Maull, Jeremy G. Frey, Andrea Zisman, Gerard Parr, Andrew McMillan, Sarah Cameron, Hannah Blackmore, Louise Manning and Luc Bidaut
Type: Letter
| 2021
AI3SD Video: Open Access Data: A Cornerstone for Artificial Intelligence Approaches to Protein Structure Prediction - Stephen Burley
Type: Conference or Workshop Item
| 2021
AI3SD Project: Artificial intelligence for reconstruction and super-resolution of chemical tomography - Keith Tobias Butler
Type: Monograph
| 2021
| University of Southampton
AI3SD Video: Calibrated deep representations and entropy based active learning for materials property prediction - Keith Tobias Butler
Type: Conference or Workshop Item
| 2021
Type: Conference or Workshop Item
| 2021
The automated optimisation of a coarse-grained force field using free energy data - Javier Caceres Delpiano, Lee-Ping Wang and Jonathan W. Essex
Type: Article
| 2021
AI3SD Video: Writing a good Abstract & Best Practices for Scientific Communication - Sarah Callaghan
Type: Conference or Workshop Item
| 2021
AI3SD Intern Project: Atomic representations of molecular perovskite materials for machine learning - Kevin Calvache and Anthony Phillips
Type: Monograph
| 2021
| University of Southampton
Type: Conference or Workshop Item
| 2021
AI-driven multiscale simulations illuminate mechanisms of SARS-CoV-2 spike dynamics - Lorenzo Casalino, Abigail C. Dommer, Zied Gaieb, Emilia P. Barros, Terra Sztain, Surl-Hee Ahn, Anda Trifan, Alexander Brace, Anthony T. Bogetti, Austin Clyde, Heng Ma, Hyungro Lee, Matteo Turilli, Syma Khalid, Lillian T. Chong, Carlos Simmerling, David J Hardy, Julio D C Maia, James C Phillips, Thorsten Kuth, Abraham C Stern, Lei Huang, John D McCalpin, Mahidhar Tatineni, Tom Gibbs, John E Stone, Shantenu Jha, Arvind Ramanathan and Rommie E. Amaro
Type: Article
| 2021
| Item not available on this server.
AI3SD Intern Project: High-throughput generation of structural isomers for fast development of molecular datasets to train machine learning algorithms - Anna Catton and Francisco Martin-Martinez
Type: Monograph
| 2021
| University of Southampton
Analysis of DNA interactions and GC content with energy decomposition in large-scale quantum mechanical calculations - Han Chen and Chris-Kriton Skylaris
Type: Article
| 2021
Type: Article
| 2021
AI3SD Video: Designing molecular models by machine learning and experimental data - Cecilia Clementi
Type: Conference or Workshop Item
| 2021
Type: Conference or Workshop Item
| 2021
AI3SD Video: Understanding the solid form: Structural Systematics and Quantum Crystallography - Simon J. Coles
Type: Conference or Workshop Item
| 2021
AI3SD Video: Machine Learning for biological sequence design - Lucy Colwell
Type: Conference or Workshop Item
| 2021
High‐field solution state DNP using cross‐correlations - Maria G Concilio, Murari Soundararajan, Lucio Frydman and Ilya Kuprov
Type: Article
| 2021
Ab initio molecular dynamics study of AlCl4− adsorption on PEDOT conducting polymer chains - Benjamin Craig, Chris-Kriton Skylaris, Carlos Ponce De Leon Albarran and Denis Kramer
Type: Article
| 2021
| Item not available on this server.
AI3SD Video: Intro to Ethics - Peter Craigon
Type: Conference or Workshop Item
| 2021
First principles and atomistic calculation of the magnetic anisotropy of Y2Fe14B - Ramon Cuadrado Del Burgo, Richard F.L. Evans, Tetsuya Shoji, Masao Yano, Akira Kato, Masaaki Ito, Gino Hrkac, Thomas Schrefl and Roy W. Chantrell
Type: Article
| 2021
Validity of the on-site spin-orbit coupling approximation - Ramon Cuadrado Del Burgo, R. Robles, A. Garcia, M. Pruneda, J. Ferrer and Jorge I. Cerdá
Type: Article
| 2021
AI3SD Project: Interpretable crystal descriptions across length scales for materials discovery - James Cumby
Type: Monograph
| 2021
| University of Southampton
AI3SD Video: Quantifying crystal similarity - James Cumby
Type: Conference or Workshop Item
| 2021
Type: Conference or Workshop Item
| 2021
Type: Conference or Workshop Item
| 2021
AI3SD Project: Active learning for cost-efficient reaction prediction using kinetic data - Paul Dingwall
Type: Monograph
| 2021
| University of Southampton
AI3SD Video: What a medicinal chemist needs to know about explainable artificial intelligence - Alexander G. Dossetter
Type: Conference or Workshop Item
| 2021
Massively parallel linear-scaling Hartree–Fock exchange and hybrid exchange–correlation functionals with plane wave basis set accuracy - Jacek Dziedzic, James C Womack, Rozh Ali and Chris-Kriton Skylaris
Type: Article
| 2021
AI3SD Video: Machine learning and AI for drug design - Ola Engkvist
Type: Conference or Workshop Item
| 2021
AI3SD Intern Project: Machine Learning Physics Models for Materials Self-Assembly - Aspen Fenzl and Nigel Clarke
Type: Monograph
| 2021
| University of Southampton
AI3SD Video: Combining robotics and machine learning for accelerated drug discovery - Thomas Fleming
Type: Conference or Workshop Item
| 2021
Type: Conference or Workshop Item
| 2021
Fair enough: a sideways look - Jeremy G. Frey
Type: Article
| 2021
How do we shape the future? - Jeremy G. Frey
Type: Conference or Workshop Item
| 2021
Networks 4 Augmented Chemical Intelligence? - Jeremy G. Frey
Type: Conference or Workshop Item
| 2021
Observability of paramagnetic NMR signals at over 10 000 ppm chemical shifts - Lutz Gade, Jonas C. Ott, Elizaveta Suturina, Ilya Kuprov, Joscha Nehrkorn, Alexander Schnegg and Markus Enders
Type: Article
| 2021
| Item not available on this server.
AI3SD Video: Using icospherical input data in machine learning on the protein-binding problem - Ella Gale
Type: Conference or Workshop Item
| 2021
CHARMM-GUI supports hydrogen mass repartitioning and different protonation states of phosphates in lipopolysaccharides - Ya Gao, Jumin Lee, Iain Peter Shand Smith, Hwayoung Lee, Seonghoon Kim, Yifei Qi, Jeffery B. Klauda, Göran Widmalm, Syma Khalid and Wonpil Im
Type: Article
| 2021
Canine mammary cancer tumour behaviour and patient survival time are associated with collagen fibre characteristics - Ana P.V. Garcia, Luana A. Reis, Fernanda F.C. Nunes, Francis G.J. Longford, Jeremy G. Frey, Ana M. de Paula and Geovanni D. Cassali
Type: Article
| 2021
| Item not available on this server.
AI3SD Video: Explainable machine learning for trustworthy AI - Fosca Giannotti
Type: Conference or Workshop Item
| 2021
Coarse-grained molecular dynamics simulations of membrane proteins: a practical guide - William G. Glass, Jonathan W. Essex, Franca Fraternali, Irene Marzuoli, Marley Luke Samways, Philip C. Biggin and Syma Khalid
Type: Book Section
| 2021
| Humana
| Item not available on this server.
AI3SD Intern Project: Autonomous optimisation of telescoped bimetallic nanoparticle synthesis and use as the catalyst in reduction reactions. - Louis Greenhalgh and Thomas Chamberlain
Type: Monograph
| 2021
| University of Southampton
AI3SD Video: Outlier detection in Scientific Discovery - Joanna Grundy
Type: Conference or Workshop Item
| 2021
Protein–ligand free energies of binding from full-protein DFT calculations: convergence and choice of exchange–correlation functional - Lennart Gundelach, Chris-Kriton Skylaris, Thomas Fox and Christofer S. Tautermann
Type: Article
| 2021
AI3SD Video: Automated chemical ontology expansion - Janna Hastings
Type: Conference or Workshop Item
| 2021
Inherent ethyl acetate selectivity in a trianglimine molecular solid - Donglin He, Chengxi Zhao, Linjiang Chen, M.A. Little, Samantha Y. Chong, Rob Clowes, McKie Katherine, Roper Mark G., Graeme M. Day, Ming Liu and Andrew I. Cooper
Type: Article
| 2021
AI3SD Video: Writing a CV - Sarah Hewitt
Type: Conference or Workshop Item
| 2021
AI3SD Project: Optimising Flatland: Inverse design of desalination membranes - Grant J Hill and Adam N. Hill
Type: Monograph
| 2021
| University of Southampton
AI3SD Video: Machines Learning Chemistry - Jonathan D. Hirst
Type: Conference or Workshop Item
| 2021
Type: Conference or Workshop Item
| 2021
AI3SD Video: Accelerating design of organic materials with machine learning and AI - Olexandr Isayev
Type: Conference or Workshop Item
| 2021
Considering the ethical implications of digital collaboration in the Food Sector - Naomi Jacobs, Stephen, Jonathan Brewer, Peter Craigon, Jeremy G. Frey, Anabel Gutierrez, Samantha Kanza, Louise Manning, Samuel Munday, Simon Pearson and Justin Sacks
Type: Article
| 2021
AI3SD Video: Chemical space exploration - Jan Jansen
Type: Conference or Workshop Item
| 2021
Type: Conference or Workshop Item
| 2021
Academic’s Perspective on the Vision About the Technology Trends in the Next 5–10 Years - Samantha Kanza
Type: Book Section
| 2021
| Wiley
| Item availability restricted.
AI3SD Series: Winter Seminar Series 2020/21 - Samantha Kanza
Type: Conference or Workshop Item
| 2021
| Item not available on this server.
AI3SD Video: Collaborative Data Management - Samantha Kanza
Type: Conference or Workshop Item
| 2021
AI3SD Video: Cultivating your Web Presence - Samantha Kanza
Type: Conference or Workshop Item
| 2021
AI3SD Video: Intro to LaTeX - Samantha Kanza
Type: Conference or Workshop Item
| 2021
Type: Conference or Workshop Item
| 2021
AI3SD Video: Writing an ethics application - Samantha Kanza
Type: Conference or Workshop Item
| 2021
Guidelines for Chemistry labs looking to go digital - Samantha Kanza
Type: Book Section
| 2021
| Wiley
| Item availability restricted.
Understanding and defining the academic chemical laboratory’s requirements: Approach and scope of digitalization needed - Samantha Kanza
Type: Book Section
| 2021
| Wiley
| Item not available on this server.
The AI for Scientific Discovery Network+ - Samantha Kanza, Colin Leonard Bird, Mahesan Niranjan, William Mcneill and Jeremy G. Frey
Type: Article
| 2021
Type: Monograph
| 2021
| University of Southampton
Type: Conference or Workshop Item
| 2021
AI3SD Video: One does not simply "digitise scientific research": The challenges and opportunities of technology in the 21st century - Samantha Kanza and Nicola Knight
Type: Conference or Workshop Item
| 2021
| Item not available on this server.
Type: Conference or Workshop Item
| 2021
Type: Dataset
| 2021
| Zenodo
| Item not available on this server.
Type: Monograph
| 2021
| University of Southampton
AI3SD Video: LaTeX in Overleaf - Nicola Knight
Type: Conference or Workshop Item
| 2021
AI3SD Video: Presenting in Person & Online - Nicola Knight
Type: Conference or Workshop Item
| 2021
AI3SD Video: Referencing & Using Reference Managers - Nicola Knight
Type: Conference or Workshop Item
| 2021
Type: Conference or Workshop Item
| 2021
AI3SD Video: Audacity of huge: machine learning for the discovery of transition metal catalysts and materials - Heather Kulik
Type: Conference or Workshop Item
| 2021
AI3SD Video: Learning to control quantum systems robustly - Frank C. Langbein
Type: Conference or Workshop Item
| 2021
Intercalation voltages for spinel LixMn2O4 (0≤x≤2) cathode materials: Calibration of calculations with the ONETEP linear-scaling DFT code - Raesibe S. Ledwaba, James C. Womack, Chris-Kriton Skylaris and Phuti E. Ngoepe
Type: Article
| 2021
Type: Conference or Workshop Item
| 2021
Insight into mechanism of action and peptide-membrane interactions of Aib-rich peptides: multi-technique experimental and theoretical analysis - Maria Giovanna Lizio, Mario Campana, Matteo De Poli, Damien Francis Jefferies, William Cullen, Valery Andrushchenko, Nikola P Chmel, Petr Bouř, Syma Khalid, Jonathan Clayden, Ewan Blanch, Alison Rodger and Simon J Webb
Type: Article
| 2021
AI3SD Intern Project: Development of Imaging Methods for Industrial Chemical Kinetics - Jamie Longio and Marc Reid
Type: Monograph
| 2021
| University of Southampton
AI3SD Video: General Effects of AI on Drug Discovery - Derek Lowe
Type: Conference or Workshop Item
| 2021
AI3SD Intern Project: X-ray coherent imaging using AI-based phase reconstruction - Gavin Man and William S. Brocklesby
Type: Monograph
| 2021
| University of Southampton
Structure and lipid dynamics in the maintenance of lipid asymmetry inner membrane complex of A. baumannii - Daniel Mann, Junping Fan, Kamolrat Somboon, Daniel P. Farrell, Andrew Muenks, Svetomir B. Tzokov, Frank DiMaio, Syma Khalid, Samuel I. Miller and Julien R. C. Bergeron
Type: Article
| 2021
Evaluation of methods for viscosity simulations of lubricants at different temperatures and pressures: a case study on PAO-2 - Dimitrios Mathas, Walter Holweger, Marcus Wolf, Christof Bohnert, Vasilios Bakolas, Joanna Procelewska, Ling Wang, Scott Bair and Chris-Kriton Skylaris
Type: Article
| 2021
AI3SD Video: Deep Learning Enhanced Quantum Chemistry: Pushing the limits of Materials Discovery - Reinhard J. Maurer
Type: Conference or Workshop Item
| 2021
AI3SD Video: Simulation of chemical dynamics and spectroscopy with deep learning representations of electronic structure - Reinhard J. Maurer
Type: Conference or Workshop Item
| 2021
AI3SD Video: Statistics are a girl’s best friend: Expanding the mechanistic study toolbox with data science - Anat Milo
Type: Conference or Workshop Item
| 2021
Photodissociation dynamics of methyl iodide across the A-band probed by femtosecond extreme ultraviolet photoelectron spectroscopy - Russell Minns, Briony, Ruth Downes-Ward, Emily Warne, Joanne Woodhouse, Michael Parkes, Emma Springate, Philip Pearcy, Yu Zhang, Gabriel Karras, Adam Wyatt and Richard Chapman
Type: Article
| 2021
Time resolved detection of the S(1D) product of the UV induced dissociation of CS2 - Russell Minns, Emily Maria Warne, Adam David Smith, Daniel Horke, Emma Springate, Alfred Jones, Cephise Cacho and Richard Chapman
Type: Article
| 2021
ParaMol: A package for parametrization of molecular mechanics force fields - Joao Morado, Paul N. Mortenson, Marcel L. Verdonk, Richard A. Ward, Jonathan W. Essex and Chris-Kriton Skylaris
Type: Article
| 2021
Generation of quantum configurational ensembles using approximate potentials - João Morado, Paul N. Mortenson, J. Willem M. Nissink, Marcel L. Verdonk, Richard A. Ward, Jonathan W. Essex and Chris Kriton Skylaris
Type: Article
| 2021
Pushing the boundaries of lithium battery research with atomistic modelling on different scales - Lucy Morgan, Michael Mercer, Arihant Bhandari, Chao Peng, Mazharul M. Islam, Hui Yang, Julian, Oliver Holland, Samuel William Coles, Ryan Sharpe, Aron Walsh, Benjamin J. Morgan, Denis Kramer, Saiful M Islam, Harry Hoster, Jacqueline Sophie Edge and Chris-Kriton Skylaris
Type: Article
| 2021
AI3SD Video: Multiscale simulation of biomolecular mechanisms and dynamics: from enzyme evolution to receptor activation - Adrian J. Mulholland
Type: Conference or Workshop Item
| 2021
AI3SD Video: Data Analysis Case Study - Samuel Munday
Type: Conference or Workshop Item
| 2021
AI3SD Video: Introduction to Git - Samuel Munday
Type: Conference or Workshop Item
| 2021
AI3SD Video: Producing Useful Code - Samuel Munday
Type: Conference or Workshop Item
| 2021
Type: Conference or Workshop Item
| 2021
AI3SD Video: Typing, Variables, Data Types & Functions - Samuel Munday
Type: Conference or Workshop Item
| 2021
AI3SD Video: Using RDKit - Samuel Munday
Type: Conference or Workshop Item
| 2021
AI3SD Video: DeepDock: a deep learning approach to predict ligand binding conformations - Oscar Méndez-Lucio
Type: Conference or Workshop Item
| 2021
Type: Conference or Workshop Item
| 2021
Type: Conference or Workshop Item
| 2021
AI3SD Video: Machine Learning with Causality: Solubility Prediction in Organic Solvents and Water - Bao Nguyen
Type: Conference or Workshop Item
| 2021
Heteronuclear transfers from labile protons in biomolecular NMR: Cross polarization, revisited - Mihajlo Novakovic, Sundaresan Jayanthi, Adonis Lupulescu, Maria Grazia Concilio, Jihyun Kim, David Columbus, Ilya Kuprov and Lucio Frydman
Type: Article
| 2021
AI3SD Video: The “almost druggable” genome - Tudor Oprea
Type: Conference or Workshop Item
| 2021
AI3SD Video: A Career in Chemistry & Beyond - Kevin Parker
Type: Conference or Workshop Item
| 2021
AI3SD Video: Building your professional contacts - Networking for Scientists and/or Introverts - Kevin Parker
Type: Conference or Workshop Item
| 2021
Type: Conference or Workshop Item
| 2021
Type: Monograph
| 2021
| University of Southampton
Type: Monograph
| 2021
| University of Southampton
Type: Monograph
| 2021
| University of Southampton
Type: Monograph
| 2021
| University of Southampton
Type: Monograph
| 2021
| University of Southampton
Type: Monograph
| 2021
| University of Southampton
Type: Monograph
| 2021
| University of Southampton
AI3SD Video: Assembling peptide and protein structures - Anna Peacock
Type: Conference or Workshop Item
| 2021
The hitchhiker's guide to the periplasm: unexpected molecular interactions of polymyxin B1 in E. coli - Conrado Pedebos, Iain Peter Shand Smith, Alister Boags and Syma Khalid
Type: Article
| 2021
Mechanism of Li nucleation at graphite anodes and mitigation strategies - Chao Peng, Arihant Bhandari, Jacek Dziedzic, John R. Owen, Chris-Kriton Skylaris and Denis Kramer
Type: Article
| 2021
| Item not available on this server.
Modifying the catalytic preference of alpha-amylase toward n-alkanes for bioremediation purposes using in silico strategies - Éderson Sales Moreira Pinto, Bruno César Feltes, Conrado Pedebos and Márcio Dorn
Type: Article
| 2021
Accelerating computational discovery of porous solids through improved navigation of energy structure function maps - Edward O. Pyzer-Knapp, Linjiang Chen, Graeme M. Day and Andrew I. Cooper
Type: Article
| 2021
| Item availability restricted.
Translocation of flexible and tensioned ssDNA through in silico designed hydrophobic nanopores with two constrictions - Punam Rattu, Bastien Belzunces, Taylor Haynes, Chris-Kriton Skylaris and Syma Khalid
Type: Article
| 2021
Atomistic level characterisation of ssDNA translocation through the E. coli proteins CsgG and CsgF for nanopore sequencing - Punam Rattu, Flo Glencross, Sophie L. Mader, Chris-Kriton Skylaris, Stephen J. Matthews, Sarah L. Rouse and Syma Khalid
Type: Article
| 2021
AI3SD Video: How good are protein structure prediction methods at predicting folding pathways? - Carlos Outeiral Rubiera
Type: Conference or Workshop Item
| 2021
AI3SD Video: Artificial intelligence for safer urban space - Zoheir Sabeur
Type: Conference or Workshop Item
| 2021
Water molecules at protein-drug interfaces: computational prediction and analysis methods - Marley, Luke Samways, Richard D. Taylor, Hannah Bruce Macdonald and Jonathan W. Essex
Type: Article
| 2021
Can optimised pulses improve the sensitivity of atom interferometers? - Jack Saywell, Max Carey, Nikolaos Dedes, Ilya Kuprov and Tim Freegarde
Type: Conference or Workshop Item
| 2021
| Item not available on this server.
Type: Dataset
| 2021
| University of Southampton
Benchmark Test and Guidelines for DEER/PELDOR Experiments on Nitroxide-Labeled Biomolecules - Olav Schiemann, Caspar A. Heubach, Dinar Abdullin, Katrin Ackermann, Mykhailo Azarkh, Elena Bagryanskaya, Malte Drescher, Burkhard Endeward, Jack H. Freed, Laura Galazzo, Daniella Goldfarb, Tobias Hett, Laura Esteban Hofer, Luis Fábregas Ibáñez, Eric J. Hustedt, Svetlana Kucher, Ilya Kuprov, Janet E. Lovett, Andreas Meyer, Sharon Ruthstein, Sunil Saxena, Stefan Stoll, Christiane R. Timmel, Marilena Di Valentin, Hassane S. Mchaourab, Thomas F. Prisner, Bela E. Bode, Enrica Bordignon, Marina Bennati and Gunnar Jeschke
Type: Article
| 2021
AI3SD Video: Finding small molecules in big data - Emma Schymanski
Type: Conference or Workshop Item
| 2021
AI3SD Intern Project: Uniting real and reciprocal space with machine learning - Sarah Scripps and James Cumby
Type: Other
| 2021
| University of Southampton
AI3SD Video: Finding new in silico-based therapeutic strategies for IAHSP - Matteo Rossi Sebastiano
Type: Conference or Workshop Item
| 2021
AI3SD Video: H2020 Project Onto Trans - Alexandra Simperler
Type: Conference or Workshop Item
| 2021
Fluorine NMR study of proline-rich sequences using fluoroprolines - Davy Sinnaeve, Abir Ben Bouzayene, Emile Ottoy, Gert-Jan Hofman, Eva Erdmann, Bruno Linclau, Ilya Kuprov, José C. Martins, Vladimir Torbeev and Bruno Kieffer
Type: Article
| 2021
AI3SD Video: All’s Fair in love and data management - Isobel Stark
Type: Conference or Workshop Item
| 2021
AI3SD Video: So you predicted a protein structure – What now? - Thomas Steinbrecher
Type: Conference or Workshop Item
| 2021
On the issues impacting reproducibility of alchemical free energy calculations - Miroslav Suruzhon, Marley L. Samways and Jonathan W. Essex
Type: Book Section
| 2021
| American Chemical Society
AI3SD Video: The Variational Quantum Eigensolver - progress and near term applications for quantum chemistry - Jules Tilly
Type: Conference or Workshop Item
| 2021
AI3SD Video: Skills4Scientists - Poster & Careers Symposium - Poster Compilation - András Vekassy, Aspen Fenzl, Erhan Gulsen, Hewan Zewdu, Jamie Longio, Maximilian Hoffman, Rhyan Barrett, Rubaiyat Khondaker, Anna Catton, Hongyang Dong, Kevin Calvache, Kaylee Patel, King Wong, Louis Greenhalgh, Rebecca, Jane Clements, Thomas Allam, Sarah Scripps, Gavin Man, Samuel Munday, Michael Blakey, Graeme M. Day, Chris-Kriton Skylaris, Simon J. Coles, Stephen Gow and William Brocklesby
Type: Conference or Workshop Item
| 2021
AI3SD Intern Project: Towards including chemical insights into large-scale quantum chemistry calculations - András Vekassy and Chris-Kriton Skylaris
Type: Monograph
| 2021
| University of Southampton
AI3SD Video: A vision of medicinal chemistry for the future - Lewis Vidler
Type: Conference or Workshop Item
| 2021
Optimal control gradient precision trade-offs: application to fast generation of DeepControl libraries for MRI - Mads Sloth Vinding, David L Goodwin, Ilya Kuprov and Torben Ellegaard Lund
Type: Article
| 2021
AI3SD Video: Machine learning applications for macro-molecular X-ray crystallography at Diamond - Melanie Vollmar
Type: Conference or Workshop Item
| 2021
AI 4 Proteins: Protein Structure Prediction - Wendy Warr
Type: Monograph
| 2021
| University of Southampton
Polymyxin B1 within the E. coli cell envelope: insights from molecular dynamics simulations - Dhanushka Weerakoon, Kamen Petrov, Conrado Pedebos and Syma Khalid
Type: Article
| 2021
AI3SD Video: Machine learning for electronically excited states of molecules - Julia Westermayr
Type: Conference or Workshop Item
| 2021
AI3SD Video: Towards biological plausibility using linked open data - Egon L. Willighagen
Type: Conference or Workshop Item
| 2021
Type: Conference or Workshop Item
| 2021
AI3SD Intern Project: Latent Space Encoding of Molecular Crystal Structures - King Wong and Graeme M. Day
Type: Monograph
| 2021
| University of Southampton
A photoelectron imaging study of the deprotonated GFP chromophore anion and RNA fluorescent tags - Joanne Woodhouse, Alice Henley, Ross Lewin, John Ward, Anastasia Bochenkova and Helen Fielding
Type: Article
| 2021
Type: Dataset
| 2021
| University of Southampton
Exploration and optimization in crystal structure prediction: combining basin hopping with quasi-random sampling - Shiyue Yang and Graeme M. Day
Type: Article
| 2021
Structure-based modeling and dynamics of MurM, a Streptococcus pneumoniae penicillin resistance determinant present at the cytoplasmic membrane - Anna York, Adrian J. Lloyd, Charo I. del Genio, Jonathan Shearer, Karen.J. Hinxman, Konstantin Fritz, Vilmos Fulop, Christopher.G. Dowson, Syma Khalid and David I. Roper
Type: Article
| 2021
AI3SD Video: Hyperparameter optimisation for graph neural networks - Yingfang (James) Yuan
Type: Conference or Workshop Item
| 2021
AI3SD Video: Data-driven molecular design in computational toxicology - Barbara Zdrazil
Type: Conference or Workshop Item
| 2021
AI3SD Video: How can explainable AI help scientific exploration? - Carlos Zednik
Type: Conference or Workshop Item
| 2021
AI3SD Video: Lessons learned from generative models of biological sequences - Aleksej Zeleniak
Type: Conference or Workshop Item
| 2021
Type: Dataset
| 2021
| University of Southampton
Digital navigation of energy–structure–function maps for hydrogen-bonded porous molecular crystals - Chengxi Zhao, Linjiang Chen, Yu Che, Zhongfu Pang, Xiaofeng Wu, Yunxiang Lu, Honglai Liu, Graeme M. Day and Andrew I. Cooper
Type: Article
| 2021
Structural basis for silicic acid uptake by higher plants - Bert van den Berg, Conrado Pedebos, Jani Reddy Bolla, Carol V. Robinson, Arnaud Basle and Syma Khalid
Type: Article
| 2021
AI3SD Video: Quantum machine learning - Anatole von Lilenfeld
Type: Conference or Workshop Item
| 2021