Molecular Systems Design & Engineering Blog

The following MSDE articles are in the top ten most read from October – December 2018.

Why not take a look and blog your thoughts and comments below.

Deep learning for chemical reaction prediction
David Fooshee, Aaron Mood, Eugene Gutman, Mohammadamin Tavakoli, Gregor Urban, Frances Liu, Nancy Huynh, David Van Vranken and Pierre Baldi
Mol. Syst. Des. Eng., 2018,3, 442-452
DOI: 10.1039/C7ME00107J

Enabling precision manufacturing of active pharmaceutical ingredients: workflow for seeded cooling continuous crystallisations
Cameron J. Brown, Thomas McGlone, Stephanie Yerdelen, Vijay Srirambhatla, Fraser Mabbott, Rajesh Gurung, Maria L. Briuglia, Bilal Ahmed, Hector Polyzois, John McGinty, Francesca Perciballi, Dimitris Fysikopoulos, Pól MacFhionnghaile, Humera Siddique, Vishal Raval, Tomás S. Harrington, Antony D. Vassileiou, Murray Robertson, Elke Prasad, Andrea Johnston, Blair Johnston, Alison Nordon, Jagjit S. Srai, Gavin Halbert, Joop H. ter Horst, Chris J. Price, Chris D. Rielly, Jan Sefcik and Alastair J. Florence
Mol. Syst. Des. Eng., 2018,3, 518-549
DOI: 10.1039/C7ME00096K

Can machine learning identify the next high-temperature superconductor? Examining extrapolation performance for materials discovery
Bryce Meredig, Erin Antono, Carena Church, Maxwell Hutchinson, Julia Ling, Sean Paradiso, Ben Blaiszik, Ian Foster, Brenna Gibbons, Jason Hattrick-Simpers, Apurva Mehta and Logan Ward
Mol. Syst. Des. Eng., 2018,3, 819-825
DOI: 10.2C1039/C8ME0001

Perovskite based optoelectronics: molecular design perspectives – a themed collection
Nakita K. Noel and Henry J. Snaith
Mol. Syst. Des. Eng., 2018,3, 700-701
DOI: 10.1039/C8ME90021C

A solution-processable dissymmetric porous organic cage
A. G. Slater, M. A. Little, M. E. Briggs, K. E. Jelfs and A. I. Cooper
Mol. Syst. Des. Eng., 2018,3, 223-227
DOI: 10.1039/C7ME00090A

Thermodynamic and first-principles biomolecular simulations applied to synthetic biology: promoter and aptamer designs
Kristin V. Presnell and Hal S. Alper
Mol. Syst. Des. Eng., 2018,3, 19-37
DOI: 10.1039/C7ME00083A

Molecular engineering of perovskite photodetectors: recent advances in materials and devices
Fang Yao, Pengbin Gui, Qi Zhang and Qianqian Lin
Mol. Syst. Des. Eng., 2018,3, 702-716
DOI: 10.1039/C8ME00022K

Catalytic single-chain polymeric nanoparticles at work: from ensemble towards single-particle kinetics
Yiliu Liu, Petri Turunen, Bas F. M. de Waal, Kerstin G. Blank, Alan E. Rowan, Anja R. A. Palmans and E. W. Meijer
Mol. Syst. Des. Eng., 2018,3, 609-618
DOI: 10.1039/C8ME00017D

Cooperative effects of inorganic and organic structure-directing agents in ZSM-5 crystallization
Aseem Chawla, Rui Li, Rishabh Jain, R. John Clark, James G. Sutjianto, Jeremy C. Palmer and Jeffrey D. Rimer
Mol. Syst. Des. Eng., 2018,3, 159-170
DOI: 10.1039/C7ME00097A

Machine learning and data science in materials design: a themed collection
Andrew Ferguson and Johannes Hachmann
Mol. Syst. Des. Eng., 2018,3, 429-430
DOI: 10.1039/C8ME90007H

This month sees the following articles in MSDE from the last 12 months that are in the top ten most read during July – September 2018.

Why not take a look at the articles today and blog your thoughts and comments below.

Deep learning for chemical reaction prediction
David Fooshee, Aaron Mood, Eugene Gutman, Mohammadamin Tavakoli, Gregor Urban, Frances Liu, Nancy Huynh, David Van Vranken and Pierre Baldi
Mol. Syst. Des. Eng., 2018,3, 442-452
DOI: 10.1039/C7ME00107J

Enabling precision manufacturing of active pharmaceutical ingredients: workflow for seeded cooling continuous crystallisations
Cameron J. Brown, Thomas McGlone, Stephanie Yerdelen, Vijay Srirambhatla, Fraser Mabbott, Rajesh Gurung, Maria L. Briuglia, Bilal Ahmed, Hector Polyzois, John McGinty, Francesca Perciballi, Dimitris Fysikopoulos, Pól MacFhionnghaile, Humera Siddique, Vishal Raval, Tomás S. Harrington, Antony D. Vassileiou, Murray Robertson, Elke Prasad, Andrea Johnston, Blair Johnston, Alison Nordon, Jagjit S. Srai, Gavin Halbert, Joop H. ter Horst, Chris J. Price, Chris D. Rielly, Jan Sefcik and Alastair J. Florence
Mol. Syst. Des. Eng., 2018,3, 518-549
DOI: 10.1039/C7ME00096K

A solution-processable dissymmetric porous organic cage
A. G. Slater, M. A. Little, M. E. Briggs, K. E. Jelfs and  A. I. Cooper
Mol. Syst. Des. Eng., 2018,3, 223-227
DOI: 10.1039/C7ME00090A

Cooperative effects of inorganic and organic structure-directing agents in ZSM-5 crystallization
Aseem Chawla, Rui Li, Rishabh Jain, R. John Clark, James G. Sutjianto, Jeremy C. Palmer and Jeffrey D. Rimer
Mol. Syst. Des. Eng., 2018,3, 159-170
DOI: 10.1039/C7ME00097A

Catalytic single-chain polymeric nanoparticles at work: from ensemble towards single-particle kinetics
Yiliu Liu, Petri Turunen, Bas F. M. de Waal, Kerstin G. Blank, Alan E. Rowan, Anja R. A. Palmans and E. W. Meijer
Mol. Syst. Des. Eng., 2018,3, 609-618
DOI: 10.1039/C8ME00017D

Modulating the catalytic activity of enzyme-like nanoparticles through their surface functionalization
Roberto Cao-Milán, Luke D. He, Spencer Shorkey, Gulen Y. Tonga, Li-Sheng Wang, Xianzhi Zhang, Imad Uddin, Riddha Das, Mine Sulak and Vincent M. Rotello
Mol. Syst. Des. Eng., 2017,2, 624-628
DOI: 10.1039/C7ME00055C

Anti-viral RNAi nanoparticles protect shrimp against white spot disease
Shai Ufaz, Adi Balter, Chen Tzror, Shai Einbender, Ori Koshet, Janna Shainsky-Roitman, Zvi Yaari and Avi Schroeder 
Mol. Syst. Des. Eng., 2018,3, 38-48
DOI: 10.1039/C7ME00092H

Statistical models are able to predict ionic liquid viscosity across a wide range of chemical functionalities and experimental conditions
Wesley Beckner, Coco M. Mao and Jim Pfaendtner 
Mol. Syst. Des. Eng., 2018,3, 253-263
DOI: 10.1039/C7ME00094D

pH responsive glycopolymer nanoparticles for targeted delivery of anti-cancer drugs
Gokhan Yilmaz, Emine Guler, Caner Geyik, Bilal Demir, Melek Ozkan, Dilek Odaci Demirkol, Serdar Ozcelik, Suna Timur and C. Remzi Becer
Mol. Syst. Des. Eng., 2018,3, 150-158
DOI: 10.1039/C7ME00086C

Beyond native block copolymer morphologies
Gregory S. Doerk and Kevin G. Yager
Mol. Syst. Des. Eng., 2017,2, 518-538
DOI: 10.1039/C7ME00069C

This month sees the following articles from the last 12 months in Reaction Chemistry & Engineering that are the top ten most read during April–June 2018:

Beyond native block copolymer morphologies
Gregory S. Doerk and Kevin G. Yager
Mol. Syst. Des. Eng., 2017,2, 518-538
DOI: 10.1039/C7ME00069C

Advancements on the molecular design of nanoantibiotics: current level of development and future challenges
Roxana Jijie, Alexandre Barras, Florina Teodorescu, Rabah Boukherroub and Sabine Szunerits
Mol. Syst. Des. Eng., 2017,2, 349-369
DOI: 10.1039/C7ME00048K

Targeted drug delivery using iRGD peptide for solid cancer treatment
Xiangsheng Liu, Jinhong Jiang, Ying Ji, Jianqin Lu, Ryan Chan and Huan Meng
Mol. Syst. Des. Eng., 2017,2, 370-379
DOI: 10.1039/C7ME00050B

Design and engineering of high-performance photocatalytic systems based on metal oxide–graphene–noble metal nanocomposites
Narendra Singh, Jai Prakash and Raju Kumar Gupta
Mol. Syst. Des. Eng., 2017,2, 422-439
DOI: 10.1039/C7ME00038C

Modulating the catalytic activity of enzyme-like nanoparticles through their surface functionalization
Roberto Cao-Milán, Luke D. He, Spencer Shorkey, Gulen Y. Tonga, Li-Sheng Wang, Xianzhi Zhang, Imad Uddin, Riddha Das, Mine Sulakc and Vincent M. Rotello
Mol. Syst. Des. Eng., 2017,2, 624-628
DOI: 10.1039/C7ME00055C

Design of transition-metal-doped TiO2 as a multipurpose support for fuel cell applications: using a computational high-throughput material screening approach
Meng-Che Tsai, John Rick, Wei-Nien Su and Bing-Joe Hwang
Mol. Syst. Des. Eng., 2017,2, 449-456
DOI: 10.1039/C7ME00039A

In vitro delivery of calcium ions by nanogated mesoporous silica nanoparticles to induce cancer cellular apoptosis
Derrick Tarn, Chia-Jung Yu, Jie Lu, Anna Hartz, Fuyuhiko Tamanoi and Jeffrey I. Zink
Mol. Syst. Des. Eng., 2017,2, 384-392
DOI: 10.1039/C7ME00046D

Directing block copolymer self-assembly with permanent magnets: photopatterning microdomain alignment and generating oriented nanopores
Manesh Gopinadhan, Youngwoo Choo, Lalit H. Mahajan, Dennis Ndaya, Gilad Kaufman, Yekaterina Rokhlenko, Rajeswari M. Kasi and Chinedum O. Osuji
Mol. Syst. Des. Eng., 2017,2, 549-559
DOI: 10.1039/C7ME00070G

Computational design of biological circuits: putting parts into context
Eleni Karamasioti, Claude Lormeauab and Jörg Stelling
Mol. Syst. Des. Eng., 2017,2, 410-421
DOI: 10.1039/C7ME00032D

Inverting the design path for self-assembled block copolymers
Karim R. Gadelrab, Adam F. Hannon, Caroline A. Rossa and Alfredo Alexander-Katz
Mol. Syst. Des. Eng., 2017,2, 539-548
DOI: 10.1039/C7ME00062F