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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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Group by: No Grouping | Authors/Creators | Item Type
Number of items: 107.

Type: Conference or Workshop Item | 2021

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: Article | 2021 | Item availability restricted.

Type: Conference or Workshop Item | 2021

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 | Item availability restricted.

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

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: 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 | Item availability restricted.

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 | Item availability restricted.

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

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 | Item availability restricted.

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.

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: Conference or Workshop Item | 2021

Type: Article | 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 | Item availability restricted.

Type: Conference or Workshop Item | 2021

Type: Monograph | 2021 | University of Southampton

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

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: Review | 2021

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: Conference or Workshop Item | 2021

Type: Conference or Workshop Item | 2021

Type: Conference or Workshop Item | 2021

Type: Article | 2021 | Item availability restricted.

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: Conference or Workshop Item | 2021

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

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

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

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: 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 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 | Item availability restricted.

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 | Item availability restricted.

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 | Item availability restricted.

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 | Item availability restricted.

Type: Dataset | 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

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: Conference or Workshop Item | 2021

Type: Conference or Workshop Item | 2021

Type: Conference or Workshop Item | 2021

Type: Article | 2021 | Item availability restricted.

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 | Item availability restricted.

Type: Conference or Workshop Item | 2021

Type: Dataset | 2021 | University of Southampton

This list was generated on Tue Oct 19 01:42:44 2021 BST.
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