Items where Author is "Anwar, Jamshed"

Journal Article

Carruthers, James and Ferrario, Mauro and Anwar, Jamshed (2023) Prediction of aqueous solubility of a strongly soluble solute from molecular simulation. Journal of Chemical Physics, 159 (4): 044114. ISSN 0021-9606

Duran, Shahid and Anwar, Jamshed and Moin, Syed Tarique (2023) Interaction of gentamicin and gentamicin-AOT with poly-(lactide-co-glycolate) in a drug delivery system - density functional theory calculations and molecular dynamics simulation. Biophysical chemistry, 294: 106958. ISSN 1873-4200

D’Amore, Lorenzo and Hahn, David F. and Dotson, David L. and Horton, Joshua T. and Anwar, Jamshed and Craig, Ian and Fox, Thomas and Gobbi, Alberto and Lakkaraju, Sirish Kaushik and Lucas, Xavier and Meier, Katharina and Mobley, David L. and Narayanan, Arjun and Schindler, Christina E. M. and Swope, William C. and in ’t Veld, Pieter J. and Wagner, Jeffrey and Xue, Bai and Tresadern, Gary (2022) Collaborative Assessment of Molecular Geometries and Energies from the Open Force Field. Journal of Chemical Information and Modeling, 62 (23). pp. 6094-6104. ISSN 1549-9596

Horton, Joshua T. and Boothroyd, Simon and Wagner, Jeffrey and Mitchell, Joshua A. and Gokey, Trevor and Dotson, David L. and Behara, Pavan Kumar and Ramaswamy, Venkata Krishnan and Mackey, Mark and Chodera, John D. and Anwar, Jamshed and Mobley, David L. and Cole, Daniel J. (2022) Open Force Field BespokeFit: Automating Bespoke Torsion Parametrization at Scale. Journal of Chemical Information and Modeling, 62 (22). pp. 5622-5633. ISSN 1549-9596

Khurshid, Beenish and Rehman, Ashfaq Ur and Muhammad, Shabbir and Wadood, Abdul and Anwar, Jamshed (2022) Toward the Noninvasive Diagnosis of Alzheimer’s Disease : Molecular Basis for the Specificity of Curcumin for Fibrillar Amyloid-β. ACS Omega, 7 (25). pp. 22032-22038. ISSN 2470-1343

Khurshid, Beenish and Rehman, Ashfaq Ur and Luo, Ray and Khan, Alamzeb and Wadood, Abdul and Anwar, Jamshed (2022) Heparin-Assisted Amyloidogenesis Uncovered through Molecular Dynamics Simulations. ACS Omega, 7 (17). pp. 15132-15144. ISSN 2470-1343

Arshad, Nasima and Mir, Muhammad Ismail and Perveen, Fouzia and Javed, Aneela and Javaid, Memona and Saeed, Aamer and Channar, Pervaiz Ali and Farooqi, Shahid Iqbal and Alkahtani, Saad and Anwar, Jamshed (2022) Investigations on Anticancer Potentials by DNA Binding and Cytotoxicity Studies for Newly Synthesized and Characterized Imidazolidine and Thiazolidine-Based Isatin Derivatives. Molecules, 27 (2): e354. ISSN 1420-3049

Boothroyd, Simon and Anwar, Jamshed (2019) Solubility prediction for a soluble organic molecule via chemical potentials from density of states. Journal of Chemical Physics, 151: 184113. ISSN 0021-9606

Boothroyd, Simon and Kerridge, Andrew and Broo, Anders and Buttar, David and Anwar, Jamshed (2018) Solubility prediction from first principles: a density of states approach. Physical Chemistry Chemical Physics, 20 (32). pp. 20981-20987. ISSN 1463-9076

Boothroyd, Simon and Kerridge, Andrew and Broo, Anders and Buttar, David and Anwar, Jamshed (2018) Why Do Some Molecules Form Hydrates or Solvates? Crystal Growth and Design, 18 (3). pp. 1903-1908. ISSN 1528-7483

Minhas, Muhammad Usman and Ahmad, Mahmood and Anwar, Jamshed and Khan, Shahzeb (2018) Synthesis and characterization of biodegradable hydrogels for oral delivery of 5-fluorouracil targeted to colon : screening with preliminary in vivo studies. Advances in Polymer Technology, 37 (1). pp. 221-229. ISSN 0730-6679

Blaney, Adam and Dunn, Nicholas Simon and Alexander, Jason Mark and Richards, Daniel and Rennie, Allan Edward Watson and Anwar, Jamshed (2017) Directing self-assembly to grow adaptive physical structures. International Journal of Rapid Manufacturing, 6 (2-3). pp. 114-133. ISSN 1757-8817

Anwar, Jamshed and Zahn, Dirk (2017) Polymorphic Phase Transitions : Macroscopic Theory and Molecular Simulation. Advanced Drug Delivery Reviews, 117. pp. 47-70. ISSN 0169-409X

Holmboe, Michael and Larsson, Per and Anwar, Jamshed and Bergstrom, Christal A. S. (2016) Partitioning into colloidal structures of fasted state intestinal fluid studied by molecular dynamics simulations. Langmuir, 32 (48). pp. 12732-12740. ISSN 0743-7463

Blaney, Adam and Alexander, Jason Mark and Dunn, Nicholas Simon and Richards, Daniel Courtney and Rennie, Allan Edward Watson and Anwar, Jamshed (2016) Adaptive materials : utilising additive manufactured scaffolds to control self-organising material aggregation. International Journal of Rapid Manufacturing. ISSN 1757-8817 (In Press)

Anwar, Jamshed and Khan, Shahzeb and Lindfors, Lennart (2015) Secondary crystal nucleation : nuclei breeding factory uncovered. Angewandte Chemie International Edition, 54 (49). pp. 14681-14684. ISSN 1433-7851

Ectors, Philipp and Anwar, Jamshed and Zahn, Dirk (2015) Two-step nucleation rather than self-poisoning : an unexpected mechanism of asymmetrical molecular crystal growth. Crystal Growth and Design, 15 (10). pp. 5118-5123. ISSN 1528-7483

Ectors, Philipp and Sae-Tang, Wang and Chatchawalsaisin, Jittima and Zahn, Dirk and Anwar, Jamshed (2015) The Molecular Mechanism of α-Resorcinol's Asymmetric Crystal Growth from the Melt. Crystal Growth and Design, 15 (8). pp. 4026-4031. ISSN 1528-7483

Boothroyd, Simon and Anwar, Jamshed (2015) Conceptual, self-assembling graphene nanocontainers. Nanoscale. ISSN 2040-3364

Leane, Michael and Pitt, Kendal and Reynolds, Gavin and Anwar, Jamshed (2015) A proposal for a drug product Manufacturing Classification System (MCS) for oral solid dosage forms. Pharmaceutical Development and Technology, 20 (1). pp. 12-21. ISSN 1083-7450

Price, Sarah and Veesler, Stéphane and Pan, Haihua and Lewtas, Ken and Smets, Mireille and Rimez, Bart and Myerson, Allan and Hughes, Colan and Hare, Alan and Zhang, Fajun and Meekes, Hugo and Mazzotti, Marco and Rosbottom, Ian and Khamar, Dikshitkumar and van den Ende, Joost and Fabian, Laszlo and Black, Simon and Taulelle, Francis and Gich, Martí and Vekilov, Peter and Toroz, Dimitrios and Bertran, Celso Aparecido and Sefcik, Jan and Schroeder, Sven and Booth, Samuel and Rasmuson, Ake and Breynaert, Eric and Simone, Elena and Hammond, Robert and Sear, Richard and de Yoreo, Jim and Davey, Roger and Anwar, Jamshed and Ristic, Radoljub and Camacho Corzo, Diana Milena and Roberts, Kevin and Harris, Kenneth and Colfen, Helmut and Turner, Thomas (2015) Molecular self-assembly and clustering in nucleation processes : general discussion. Faraday Discussions, 179. pp. 155-97. ISSN 1359-6640

Sun, Changquan Calvin and Sun, Wenhao and Price, Sarah and Hughes, Colan and Ter Horst, Joop and Veesler, Stéphane and Lewtas, Ken and Myerson, Allan and Pan, Haihua and Coquerel, Gerard and van den Ende, Joost and Meekes, Hugo and Mazzotti, Marco and Rosbottom, Ian and Taulelle, Francis and Black, Simon and Mackenzie, Alasdair and Janbon, Sophie and Vekilov, Peter and Threlfall, Terence and Turner, Thomas and Back, Kevin and Cuppen, Herma and Toroz, Dimitrios and Sefcik, Jan and Lovelock, Jessica and Hammond, Robert and Candoni, Nadine and Simone, Elena and Ward, Martin and Bertran, Celso Aparecido and Vetter, Thomas and Sear, Richard and De Yoreo, Jim and Davey, Roger and Anwar, Jamshed and Santiso, Erik and Wu, David T and Roberts, Kevin and Peters, Baron and Schroeder, Sven and Jones, Franca and Rasmuson, Ake and Cölfen, Helmut and Zeglinski, Jacek and Salvalaglio, Matteo (2015) Solvent and additive interactions as determinants in the nucleation pathway : general discussion. Faraday Discussions, 179. pp. 383-420. ISSN 1359-6640

Ghonaim, Hassan M. and Periasamy, Nagarajan and Noro, Massimo G. and Anwar, Jamshed (2014) Towards a simplified model membrane of skin lipids : preparation and characterisation of a ternary lipid mixture. International Journal of Pharmacy and Pharmaceutical Sciences, 6 (2). pp. 148-152. ISSN 0975-1491

Khan, Shahzeb and de Matas, Marcel and Plakkot, Smitha and Anwar, Jamshed (2014) Nanocrystal recovery by use of carrier particles. Crystal Growth and Design, 14 (3). pp. 1003-1009. ISSN 1528-7483

Ghonaim, Hassan M. and Noro, Massimo G. and Anwar, Jamshed (2014) Effect of natural sunflower oil and its components on the skin permeability to water and some drugs. International Journal of Pharmacy and Pharmaceutical Sciences, 6 (Supple). pp. 630-636. ISSN 0975-1491

Khan, Shahzeb and de Matas, Marcel and Jiwen, Zhang and Anwar, Jamshed (2013) Nanocrystal preparation : low-energy precipitation method revisited. Crystal Growth and Design, 13 (7). pp. 2766-2777. ISSN 1528-7483

Mazza, Mariarosa and Notman, Rebecca and Anwar, Jamshed and Rodger, Alison and Hicks, Matthew and Parkinson, Gary and McCarthy, Dave and Daviter, Tina and Moger, Julian and Garrett, Natalie and Mead, Tania and Briggs, Michael and Schätzlein, Andreas G. and Uchegbu, Ijeoma F. (2013) Nanofiber-based delivery of therapeutic peptides to the brain. ACS Nano, 7 (2). pp. 1016-26.

Notman, Rebecca and Anwar, Jamshed (2013) Breaching the skin barrier - Insights from molecular simulation of model membranes. Advanced Drug Delivery Reviews, 65 (2). pp. 237-250.

Zahn, Dirk and Anwar, Jamshed (2013) Collective displacements in a molecular crystal polymorphic transformation. RSC Advances, 31. pp. 12810-12815.

Iwai, Ichiro and Han, HongMei and den Hollander, Lianne and Svensson, Stina and Oefverstedt, Lars-Goeran and Anwar, Jamshed and Brewer, Jonathan and Bloksgaard, Maria and Laloeuf, Aurelie and Nosek, Daniel and Masich, Sergej and Bagatolli, Luis A. and Skoglund, Ulf and Norlen, Lars (2012) The Human Skin Barrier Is Organized as Stacked Bilayers of Fully Extended Ceramides with Cholesterol Molecules Associated with the Ceramide Sphingoid Moiety. Journal of Investigative Dermatology, 132 (9). pp. 2215-2225. ISSN 0022-202X

Ghonaim, Hassan M. and Noro, Massimo G. and Anwar, Jamshed (2012) Effect of oils and their components on the water permeability of the skin. International Journal of Cosmetic Science, 34 (4). p. 369. ISSN 0142-5463

Davidchack, Ruslan L. and Handal, Richard and Anwar, Jamshed and Brukhno, Andrey V. (2012) Ice I-h-water interfacial free energy of simple water models with full electrostatic interactions. Journal of Chemical Theory and Computation, 8 (7). pp. 2383-2390. ISSN 1549-9618

Malkin, Tamsin L. and Murray, Benjamin J. and Brukhno, Andrey V. and Anwar, Jamshed and Salzmann, Christoph G. (2012) Structure of ice crystallized from supercooled water. Proceedings of the National Academy of Sciences of the United States of America, 109 (10). p. 4021. ISSN 0027-8424

Malkin, Tamsin L. and Murray, Benjamin J. and Brukhno, Andrey V. and Anwar, Jamshed and Salzmann, Christoph G. (2012) Structure of ice crystallized from supercooled water. Proceedings of the National Academy of Sciences of the United States of America, 109 (4). pp. 1041-1045. ISSN 0027-8424

Shariare, Mohammad Hossain and Leusen, Frank J. J. and de Matas, Marcel and York, Peter and Anwar, Jamshed (2012) Prediction of the Mechanical Behaviour of Crystalline Solids. Pharmaceutical Research, 29 (1). pp. 319-331. ISSN 0724-8741

Zahn, Dirk and Anwar, Jamshed (2011) Size-Dependent Phase Stability of a Molecular Nanocrystal: a Proxy for Investigating the Early Stages of Crystallization. Chemistry - A European Journal, 17 (40). pp. 11186-11192. ISSN 0947-6539

Brukhno, Andrey V. and Anwar, Jamshed and Malkin, Tamsin and Murray, Benjamin and Salzmann, Christoph G. (2011) Homogeneous ice formation from supercooled water: Insights from simulations and experiments. Abstracts of Papers of the American Chemical Society, 242. ISSN 0065-7727

Amani, Amir and York, Peter and de Waard, Hans and Anwar, Jamshed (2011) Molecular dynamics simulation of a polysorbate 80 micelle in water. Soft Matter, 7 (6). pp. 2900-2908. ISSN 1744-6848

Anwar, Jamshed and Zahn, Dirk (2011) Uncovering molecular processes in crystal nucleation and growth by using molecular simulation. Angewandte Chemie International Edition, 50 (9). pp. 1996-2013. ISSN 1433-7851

Gurtovenko, Andrey A. and Anwar, Jamshed and Vattulainen, Ilpo (2010) Defect-mediated trafficking across cell membranes : insights from in silico modeling. Chemical Society Reviews, 110 (10). pp. 6077-6103. ISSN 0306-0012

Khan, Shahzeb and de Matas, Marcel and Anwar, Jamshed (2010) A Low-Energy Method for Preparing Stable Nanocrystals of Drug Molecules. Journal of Pharmacy and Pharmacology, 62 (10). pp. 1395-1396. ISSN 0022-3573

Gurtovenko, Andrey A. and Anwar, Jamshed (2009) Interaction of ethanol with biological membranes : the formation of non-bilayer structures within the membrane interior and their significance. Journal of Physical Chemistry B, 113 (7). pp. 1983-1992. ISSN 1520-6106

Anwar, Jamshed and Boateng, Papa Kofi and Tamaki, Reiko and Odedra, Sheetal (2009) Mode of action and design rules for additives that modulate crystal nucleation. Angewandte Chemie International Edition, 48 (9). pp. 1596-1600. ISSN 1433-7851

Brukhno, Andrey V. and Anwar, Jamshed and Davidchack, Ruslan and Handel, Richard (2008) Challenges in molecular simulation of homogeneous ice nucleation. Journal of Physics: Condensed Matter, 20 (49): 494243. ISSN 0953-8984

Notman, Rebecca and Anwar, Jamshed and Briels, W. J. and Noro, Massimo G. and den Otter, Wouter K. (2008) Simulations of skin barrier function : free energies of hydrophobic and hydrophilic transmembrane pores in ceramide bilayers. Biophysical Journal, 95 (10). pp. 4763-4771. ISSN 0006-3495

Gurtovenko, Andrey A. and Onike, Olajide I. and Anwar, Jamshed (2008) Chemically induced phospholipid translocation across biological membranes. Langmuir, 24 (17). pp. 9656-9660. ISSN 0743-7463

Anwar, Jamshed and Boateng, Papa Kofi and Tamaki, Reiko and Odedra, Sheetal (2008) Control of crystal nucleation: Insights from molecular simulation. European Journal of Pharmaceutical Sciences, 34 (1 Supp). S11-S11. ISSN 0928-0987

Handel, Richard and Davidchack, Ruslan L. and Anwar, Jamshed and Brukhno, Andrey (2008) Direct calculation of solid-liquid interfacial free energy for molecular systems : TIP4P ice-water interface. Physical review letters, 100 (3): 036104. ISSN 0031-9007

Chatchawalsaisin, Jittima and Kendrick, John and Tuble, Sigrid C. and Anwar, Jamshed (2008) An optimized force field for crystalline phases of resorcinol. CrystEngComm, 10 (4). pp. 437-445. ISSN 1466-8033

Gurtovenko, Andrey A. and Anwar, Jamshed (2007) Ion transport through chemically induced pores in protein-free phospholipid membranes. Journal of Physical Chemistry B, 111 (47). pp. 13379-13382. ISSN 1520-6106

Notman, Rebecca and Noro, Massimo G. and Anwar, Jamshed (2007) Interaction of oleic acid with dipalmitoylphosphatidylcholine (DPPC) bilayers simulated by molecular dynamics. Journal of Physical Chemistry B, 111 (44). pp. 12748-12755. ISSN 1520-6106

Gurtovenko, Andrey A. and Anwar, Jamshed (2007) Modulating the structure and properties of cell membranes : the molecular mechanism of action of dimethyl sulfoxide. Journal of Physical Chemistry B, 111 (35). pp. 10453-10460. ISSN 1520-6106

Notman, Rebecca and den Otter, Wouter K. and Noro, Massimo G. and Briels, W. J. and Anwar, Jamshed (2007) The permeability enhancing mechanism of DMSO in ceramide Bilayers simulated by molecular dynamics. Biophysical Journal, 93 (6). pp. 2056-2068. ISSN 0006-3495

Anwar, Jamshed and Tuble, Sigrid C. and Kendrick, John (2007) Concerted molecular displacements in a thermally-induced solid-state transformation in crystals of DL-norleucine. Journal of the American Chemical Society, 129 (9). pp. 2542-2547. ISSN 0002-7863

Anwar, Jamshed and Chatchawalsaisin, Jittima and Kendrick, John (2007) Asymmetric crystal growth of alpha-resorcinol from the vapor phase : surface reconstruction and conformational change are the culprits. Angewandte Chemie International Edition, 46 (29). pp. 5537-5540. ISSN 1433-7851

Notman, Rebecca and Noro, Massimo and O'Malley, Brendan and Anwar, Jamshed (2006) Molecular basis for dimethylsulfoxide (DMSO) action on lipid membranes. Journal of the American Chemical Society, 128 (43). pp. 13982-13983. ISSN 0002-7863

Anwar, Jamshed (1998) Towards crystal engineering : probing crystallization processes by computer simulation. Journal of Pharmacy and Pharmacology, 50 (12). ii. ISSN 0022-3573

Khoshkhoo, Sohrab and Anwar, Jamshed (1996) Study of the effect of solvent on the morphology of crystals using molecular simulation: application to alpha-resorcinol and N-n-octyl-D-gluconamide. Journal of the Chemical Society, Faraday Transactions, 92 (6). pp. 1023-1025. ISSN 0956-5000

Anwar, Jamshed and Barnes, Paul and Clark, S.M. and Dooryhee, E. and Hausermann, D. and Tarling, Stephen E. (1990) The use of fast powder diffraction methods to study transformations. Journal of Materials Science Letters, 9 (4). pp. 436-439. ISSN 0261-8028

Anwar, Jamshed and Tarling, Stephen E. and Barnes, Paul (1989) Polymorphism of sulfathiazole. Journal of Pharmaceutical Sciences, 78 (4). pp. 337-342. ISSN 0022-3549

Contribution in Book/Report/Proceedings

Blaney, Adam and Alexander, Jason Mark and Dunn, Nicholas Simon and Richards, Daniel Courtney and Rennie, Allan Edward Watson and Anwar, Jamshed (2015) Adaptive materials : utilising additive manufactured scaffolds to control self-organising material aggregation. In: Proceedings of the 14th Rapid Design, Prototyping and Manufacturing Conference :. Lancaster University, GBR, pp. 49-57. ISBN 9781526203038

O'Malley, Brendan and Moore, D. J. and Noro, Massimo G. and Anwar, Jamshed and Notman, B. and Dauskhardt, R. and Bedford, E. (2005) Towards a mechanical model of skin: Insights into stratum corneum mechanical properties from hierarchical models of lipid organisation. In: Mechanical properties of bioinspired and biological materials : symposium held November29-December 2, 2004, Boston, Massachusetts, U.S.A. MATERIALS RESEARCH SOCIETY SYMPOSIUM PROCEEDINGS . Materials Research Society, MAR, pp. 167-172. ISBN 1-55899-792-X

Contribution to Conference

Fitsiou, Eleni and Anwar, Jamshed and Noro, Massimo G. (2017) The mutual interactions of the extracellular domains of tight junction proteins. In: Insights into skin permeation: from theory to practise, 2017-10-16 - 2017-10-18, CECAM - EPFL.

Blaney, Adam and Alexander, Jason and Dunn, Nick and Richards, Daniel and Doursat, Rene and Rennie, Allan and Anwar, Jamshed (2016) Coupling self-assembling materials with digital designs to grow adaptive structures. In: ALife, 2016-07-04 - 2016-07-08, Cancun Convention Center.

Blaney, Adam and Alexander, Jason and Dunn, Nick and Richards, Daniel and Rennie, Allan and Anwar, Jamshed (2015) Adaptive Materials : Utilising additive manufactured scaffolds to control self-organising material aggregation. In: 14th Rapid Design, Prototyping & Manufacturing Conference (RDPM2015), 2015-12-15 - 2015-12-16, Loughborough Design School, Loughborough University.

Thesis

Siddiq, Hind and Anwar, Jamshed (2023) Molecular simulation of discoidal HDL lipoprotein particles. PhD thesis, Lancaster University.

Lau, Sophie and Middleton, David and Anwar, Jamshed (2021) The Structure-Function Relationship of Atheroprotective ApoA-I Mutants in High-Density Lipoproteins. PhD thesis, Lancaster University.

Carruthers, James and Anwar, Jamshed and Kerridge, Andrew (2021) Solubility Prediction From First Principles. PhD thesis, Lancaster University.

Khurshid, Beenish and Anwar, Jamshed (2020) Molecular basis of Amyloid Disease : In silico modelling of Beta-Amyloid (Aβ) aggregation. PhD thesis, Lancaster University.

Fitsiou, Eleni and Anwar, Jamshed (2020) Molecular dynamics simulations of tight junction proteins. PhD thesis, Lancaster University.

Boothroyd, Simon and Anwar, Jamshed and Kerridge, Andrew (2018) Phase equilibria from molecular simulation. PhD thesis, Lancaster University.