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Items where Division is "Current Faculties > Faculty of Engineering and Physical Sciences > School of Chemistry > Computational Systems Chemistry
School of Chemistry > Computational Systems Chemistry" and Year is 2021

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Number of items: 170.

Type: Conference or Workshop Item | 2021 | Item not available on this server.

Type: Conference or Workshop Item | 2021 | Item not available on this server.

Type: Conference or Workshop Item | 2021

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

Type: Conference or Workshop Item | 2021

Type: Monograph | 2021 | University of Southampton

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

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

Type: Conference or Workshop Item | 2021

Type: Monograph | 2021 | University of Southampton

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

Type: Conference or Workshop Item | 2021

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.

Type: Monograph | 2021 | University of Southampton

Type: Article | 2021

Type: Article | 2021

Type: Conference or Workshop Item | 2021

Type: Conference or Workshop Item | 2021

Type: Conference or Workshop Item | 2021

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.

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

Type: Monograph | 2021 | University of Southampton

Type: Conference or Workshop Item | 2021

Type: Conference or Workshop Item | 2021

Type: Conference or Workshop Item | 2021

Type: Monograph | 2021 | University of Southampton

Type: Conference or Workshop Item | 2021

Type: Article | 2021

Type: Conference or Workshop Item | 2021

Type: Monograph | 2021 | University of Southampton

Type: Conference or Workshop Item | 2021

Type: Conference or Workshop Item | 2021

Type: Article | 2021

Type: Conference or Workshop Item | 2021

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.

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.

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.

Type: Monograph | 2021 | University of Southampton

Type: Conference or Workshop Item | 2021

Type: Article | 2021

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

Type: Conference or Workshop Item | 2021

Type: Monograph | 2021 | University of Southampton

Type: Conference or Workshop Item | 2021

Type: Conference or Workshop Item | 2021

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

Type: Conference or Workshop Item | 2021

Type: Conference or Workshop Item | 2021

Type: Book Section | 2021 | Wiley | Item availability restricted.

Type: Conference or Workshop Item | 2021 | Item not available on this server.

Type: Conference or Workshop Item | 2021

Type: Conference or Workshop Item | 2021

Type: Conference or Workshop Item | 2021

Type: Conference or Workshop Item | 2021

Type: Conference or Workshop Item | 2021

Type: Book Section | 2021 | Wiley | Item availability restricted.

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

AI3SD Paperless Lab Conference Report 2019 - Samantha Kanza and Nicola Knight
Type: Monograph | 2021 | University of Southampton

AI3SD Video: Collaborative Reports/Presentations - Samantha Kanza and Nicola Knight
Type: Conference or Workshop Item | 2021

Type: Conference or Workshop Item | 2021 | Item not available on this server.

AI3SD Video: GitHub & LaTeX Demo - Samantha Kanza and Samuel Munday
Type: Conference or Workshop Item | 2021

Type: Dataset | 2021 | Zenodo | Item not available on this server.

AI3SD intern project: Reaction condition optimisation - Rubaiyat Khondaker and Stephen Gow
Type: Monograph | 2021 | University of Southampton

Type: Conference or Workshop Item | 2021

Type: Conference or Workshop Item | 2021

Type: Conference or Workshop Item | 2021

Type: Conference or Workshop Item | 2021

Type: Conference or Workshop Item | 2021

Type: Conference or Workshop Item | 2021

Type: Article | 2021

AI3SD Video: Producing a good Poster - Jonathan Lightfoot and Heather Mackenzie
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

Type: Monograph | 2021 | University of Southampton

Type: Conference or Workshop Item | 2021

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

Type: Conference or Workshop Item | 2021

Type: Conference or Workshop Item | 2021

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

Type: Conference or Workshop Item | 2021

Type: Conference or Workshop Item | 2021

Type: Conference or Workshop Item | 2021

Type: Conference or Workshop Item | 2021

Type: Conference or Workshop Item | 2021

Type: Conference or Workshop Item | 2021

AI3SD Video: Using RDKit - Samuel Munday
Type: Conference or Workshop Item | 2021

Type: Conference or Workshop Item | 2021

Type: Conference or Workshop Item | 2021

Type: Conference or Workshop Item | 2021

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

Type: Conference or Workshop Item | 2021

Type: Conference or Workshop Item | 2021

Type: Conference or Workshop Item | 2021

Type: Conference or Workshop Item | 2021

Humans of AI3SD: Professor Aurora Clark - Michelle Pauli and Aurora Clark
Type: Monograph | 2021 | University of Southampton

Humans of AI3SD: Dr Jennifer Hiscock - Michelle Pauli and Jennifer R. Hiscock
Type: Monograph | 2021 | University of Southampton

Humans of AI3SD: Dr Martin Immanuel-Bittner - Michelle Pauli and Martin Immanuel-Bittner
Type: Monograph | 2021 | University of Southampton

Humans of AI3SD: Ms Ekatarina Prytkova - Michelle Pauli and Ekaterina Prytkova
Type: Monograph | 2021 | University of Southampton

Humans of AI3SD: Simone Vannuccini - Michelle Pauli and Simone Vannuccini
Type: Monograph | 2021 | University of Southampton

Humans of AI3SD: Dr Mark Warne - Michelle Pauli and Mark Warne
Type: Monograph | 2021 | University of Southampton

Humans of AI3SD: Dr Nicholas Watson - Michelle Pauli and Nicholas Watson
Type: Monograph | 2021 | University of Southampton

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

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

Type: Conference or Workshop Item | 2021

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

Type: Conference or Workshop Item | 2021

Type: Other | 2021 | University of Southampton

Type: Conference or Workshop Item | 2021

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

Type: Conference or Workshop Item | 2021

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

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

Type: Monograph | 2021 | University of Southampton

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

Type: Conference or Workshop Item | 2021

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

Type: Conference or Workshop Item | 2021

Type: Conference or Workshop Item | 2021

Type: Conference or Workshop Item | 2021

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

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

Type: Conference or Workshop Item | 2021

Type: Conference or Workshop Item | 2021

Type: Conference or Workshop Item | 2021

Type: Conference or Workshop Item | 2021

Type: Dataset | 2021 | University of Southampton

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

Type: Conference or Workshop Item | 2021

This list was generated on Tue Mar 26 01:50:36 2024 GMT.
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