Author Archive

Q2 Top Ten most accessed articles

During the months April – June 2014, the most downloaded MedChemComm articles were:

The synthesis and functional evaluation of a mitochondria-targeted hydrogen sulfide donor, (10-oxo-10-(4-(3-thioxo-3H-1,2-dithiol-5- yl)phenoxy)decyl) triphenyl phosphonium bromide (AP39)
Sophie Le Trionnaire, Alexis Perry, Bartosz Szczesny, Csaba Szabo, Paul G. Winyard, Jacqueline L. Whatmore, Mark E. Wood and Matthew Whiteman
DOI: 10.1039/C3MD00323J

Emerging classes of armed antibody therapeutics against cancer
Christian Hess, Dario Venetz and Dario Neri
DOI: 10.1039/C3MD00360D

The role of modern drug discovery in the fight against neglected and tropical diseases
Jeremy N. Burrows, Richard L. Elliott, Takushi Kaneko, Charles E. Mowbray and David Waterson
DOI: 10.1039/C4MD00011K

Discovery of BET bromodomain inhibitors and their role in target validation
S. Müller and S. Knapp
DOI: 10.1039/C3MD00291H

Identification of an inhibitor of the ubiquitin–proteasome system that induces accumulation of polyubiquitinated proteins in the absence of blocking of proteasome function
Caroline Haglund, Chitralekha Mohanty, Mårten Fryknäs, Padraig D’Arcy, Rolf Larsson, Stig Linder and Linda Rickardson
DOI: 10.1039/C3MD00386H

Ambient mass spectrometry technologies for the detection of falsified drugs
María J. Culzoni, Prabha Dwivedi, Michael D. Green, Paul N. Newton and Facundo M. Fernández
DOI: 10.1039/C3MD00235G

Affinity-based target identification for bioactive small molecules
Makoto Kawatani and Hiroyuki Osada
DOI: 10.1039/C3MD00276D

Fragment growing to retain or alter the selectivity of anchored kinase hinge-binding fragments
Charlotte E. Allen, Amanda J. Welford, Thomas P. Matthews, John J. Caldwell and Ian Collins
DOI: 10.1039/C3MD00308F

Two diseases, one approach: multitarget drug discovery in Alzheimer’s and neglected tropical diseases
F. Prati, E. Uliassi and M. L. Bolognesi
DOI: 10.1039/C4MD00069B

FP tethering: a screening technique to rapidly identify compounds that disrupt protein–protein interactions
Jean M. Lodge, T. Justin Rettenmaier, James A. Wells, William C. Pomerantz and Anna K. Mapp
DOI: 10.1039/C3MD00356F

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Recent HOT MedChemComm articles

The following are HOT articles, as recommened by the reviewers of the articles. These have all been made free to access until 24th October:

Structure-based approaches towards identification of fragments for the low-druggability ATAD2 bromodomain
Apirat Chaikuad, Andrew M. Petros, Oleg Fedorov, Jing Xu and Stefan Knapp
Med. Chem. Commun., DOI: 10.1039/C4MD00237G, Concise Article
From themed collection Epigenetics

Gold compounds as aquaporin inhibitors: new opportunities for therapy and imaging
Andreia de Almeida, Graça Soveral and Angela Casini
Med. Chem. Commun., DOI: 10.1039/C4MD00265B, Review Article

A novel surface-coated nanocarrier for efficient encapsulation and delivery of camptothecin to cells
Rie Wakabayashi, Ryutaro Ishiyama, Noriho Kamiya and Masahiro Goto
Med. Chem. Commun., DOI: 10.1039/C4MD00179F, Concise Article
From themed collection In celebration of Seiji Shinkai’s 70th Birthday

Peptide HIV fusion inhibitors: modifications and conjugations
Wei Liu, Jianjun Tan, Mohammadreza Mohammadzad Mehryar, Zhiping Teng and Yi Zeng
Med. Chem. Commun., 2014, Advance Article
DOI: 10.1039/C4MD00214H, Review Article

3,5-Diamino-1,2,4-triazoles as a novel scaffold for potent, reversible LSD1 (KDM1A) inhibitors
Craig J. Kutz, Steven L. Holshouser, Ethan A. Marrow and Patrick M. Woster
Med. Chem. Commun., 2014, Advance Article
DOI: 10.1039/C4MD00283K, Concise Article
From themed collection Epigenetics

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Medicinal Chemistry Residential School comes to Asia

With a 40 year history in the UK, the Royal Society of Chemistry Medicinal Chemistry Residential School has trained some of the world’s leading medicinal chemists working in the pharmaceutical industry. Now, for the first time, this highly successful course will be coming to Asia – from 20-23 November, Shangai, China.

Do you want to develop your medicinal chemistry skills?

This 3-day course strengthens excellence in medicinal chemistry by highlighting best practice and facilitating understanding of the factors governing modern drug discovery.

What you will learn

The course covers all aspects of drug discovery. A full list of themes is on our website. These topics will be explored through a varied programme of lectures, case histories, and hands-on tutorial sessions.

Who you will learn from

This is a truly unique opportunity for discussions and networking with peers and internationally recognised leaders in the field. See our list of prestigious speakers.

Registration is now open. There are limited spaces available on the course so make sure you register as soon as possible.

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RSC Organic Division Poster Symposium 2014

RSC Organic Division Poster Symposium 2014, headline sponsored by F. Hoffmann-La Roche, Ltd.

The poster symposium, for final year organic chemistry PhD students, will take place at The Royal Society of Chemistry, Burlington House, London on Monday 01 December 2014.

The symposium offers final year PhD students a chance to showcase their research to their peers, leading academics and industrial chemists, and is open to all branches of organic chemistry. The symposium has a tradition of being the most competitive and highly regarded organic chemistry symposium for PhD students in the UK and ROI and we would like to thank F. Hoffmann-La Roche, Ltd. for their generous support of the event.

There will be a first prize of £500, two runner-up prizes of £250, and a “selected by Industry Prize”. Industrial delegates will make this selection by considering the research’s potential for application in an industrial context; the winner will also receive a prize of £500.

Closing date for submissions is Wednesday 01 October 2014.
For more information and to submit your abstract go to

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Make your journal work for you

Want to know about the latest research we publish in MedChemComm? Want to be told about upcoming themed issues, or the most read articles, or other journal news?

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We can also be found on Twitter @MedChemComm, add us and say hello. MedChemComm twitter

And of course you can always come back to this blog to find out about our journal news.

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Kinase 2014

A very successful Kinase 2014 was held on 19-20 May 2014 with some great talks and interesting perspectives being presented on the future of kinase inhibitor research.

Kinase 2014 Chinese Pharmaceutical Association delegation

Kinase 2014 CPA delegation

Eight VIP Chinese Pharmaceutical Association (CPA) delegates attended the Kinase 2014 held at the Babraham Research Institute in Cambridge. Three of the CPA delegates presented their research at the meeting which also included a lecture from Nathanael S Gray (Harvard), recent guest editor for Med Chem Comm themed issue “Chemical Biology for Target Identification and Validation”.

Along with the talks a series of posters were also presented. Two of these recieved Poster Prizes sponsored by the Chemistry Biology Interface Division (CBID) and MedChemComm.

Jeff Kropf (Gilead Sciences) won the MedChemComm prize for his research on the discovery of GS-9973, a selective and orally efficacious inhibitor of spleen tyrosine kinase (Syk).

Charlotte Griffiths-Jones (Astex Pharmaceuticals) won the CBID prize for her poster on fragment based drug discovery of selective inhibitors of fibroblast growth facter receptor (FGFR).

MedChemComm poster prize at Kinase 2014

Jeff Kropf being presented with his poster prize

Charlotte Griffiths-Jones being presented with her CBID prize at Kinase 2014

Charlotte Griffiths-Jones being presented with her CBID prize

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Medicinal Chemistry Winners of RSC Awards

Congratulations to all of the recently announced Royal Society of Chemistry Prize and Award winners for 2014.

Below are the winners related to medicinal chemistry, taken from the full list of winners

Professor Wilfred van der Donk, winner of the Royal Society of Chemistry Bioorganic Chemistry Award 2014Bioorganic Chemistry Award 2014 Winner

Professor Wilfred van der Donk, University of Illinois at Urbana-Champaign

For his creative work on the chemistry, biosynthesis and mechanistic enzymology of the cyclic peptide and phosphonate classes of antibiotics.

Professor David Spring winner of the Royal Society of Chemistry Corday-Morgan Prize 2014Corday-Morgan Prize 2014 Winner

Professor David Spring, University of Cambridge

For his contributions to chemistry-driven drug discovery through his work in diversity-oriented synthesis and chemical biology.

Professor Chas Bountra winner of the Royal Society of Chemistry Rita and John Cornforth Award 2014Rita and John Cornforth Award 2014 Winner

Professor Chas Bountra, Structural Genomics Consortium, University of Oxford

For world leading collaborative research across the disciplines of structural biology, medicinal chemistry, chemical biology and enzymology towards understanding and exploiting the potential of epigenetics as a target family for future drug discovery.

Dr Matthew Fuchter winner of the Royal Society of Chemistry Harrison-Meldola Memorial Prize 2014Harrison-Meldola Memorial Prize 2014 Winner

Dr Matthew Fuchter, Imperial College London

For his contribution to the study of epigenetic processes in disease and his insights into chiral aromatic compounds, particularly those with helical chirality.

Dr Edward Tate the winner of the Royal Society of Chemistry Norman Heatley Award 2014Norman Heatley Award 2014 Winner

Dr Edward Tate, Imperial College London

For his contributions to the area of antimalarial drug discovery and for pioneering the application of chemical proteomics and its implementation in the identification of novel therapeutic targets

Professor Gurdyal Besra winner of the Royal Society of Chemistry Jeremy Knowles Award 2014Jeremy Knowles Award 2014 Winner

Professor Gurdyal Besra, University of Birmingham

For his contributions to our understanding of the basic chemistry and biochemistry of the cell wall of Mycobacterium tuberculosis, and his ground-breaking work in the area of tuberculosis T-cell antigens and the CD1 antigen presentation pathway.

Professor Roger Griffin winner of the Royal Society of Chemistry George and Christine Sosnovsky Award in Cancer Therapy 2014George and Christine Sosnovsky Award in Cancer Therapy 2014 Winner

Professor Roger Griffin, Newcastle University

For his major contributions to the discovery of inhibitors of proteins involved in the cell cycle and DNA repair, particularly poly-ADP-ribose polymerase, DNA-dependent protein kinase and cyclin-dependent kinases.

To celebrate these, and all the other award winners,  we are delighted to present this web-collection highlighting some of the best research by this year’s winners. Free access until 6th June 2014.

Did you know?

An incredible 47 previous winners of the Royal Society of Chemistry’s Awards have gone on to win Nobel Prizes for their pioneering work, including Harry Kroto, Fred Sanger and Linus Pauling. Indeed, one of the 2012 Royal Society of Chemistry Prize winners, Arieh Warshel, was awarded the Nobel Prize in Chemistry last year.

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MedChemComm at conferences in 2014


Dr Richard Kelly, Managing Editor

Dr Marie Cote, Deputy Editor

The  MedChemComm team will be attending a number of conferences in 2014 and we would be delighted to meet you there.

We’re also the team behind MedChemComm’s sister journals Organic & Biomolecular Chemistry , Natural Product Reports, and the latest addition to the portfolio, Toxicology Research, so we’ll happily discuss your interdisciplinary research work. In fact, many of our authors choose to publish their research across all of these titles.

Here are just some of the conferences where you can meet us in the coming months:

GRC marine natural products 2-7 March Ventura, CA, USA – Meet Rich

Society of Toxicology annual meeting 23-27 March Phoenix, USA – Meet Marie

National Organic Symposium Trust 11-14 April Agra, India – Meet Rich

ISMSC-9 7-11 June Shanghai, China – Meet Marie

GRC Bioorganic Chemistry 8-13 June Proctor Academy, USA – Meet Rich

BOSS XIV 13-18 July Louvain-la-Neuve, Belgium – Meet Marie

Fall ACS meeting 10-14 August San Francisco, USA – Meet Rich

Gregynog Young Chemists’ Workshop 10-12 September Gregynog, Wales – Meet Marie

EFMC-ISMC 7-10 September Lisbon, Portugal – Meet Rich

Eurotox 7-9 September Edinburgh, UK – Meet Marie

Let us know if you are planning on attending any of these meetings, as we would be happy to meet you there!

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MedChemComm call for papers: Epigenetics themed issue

MedChemComm themed issue: Epigenetics

Guest Editors: Dr Mark Bunnage (Pfizer) and Prof. James E. Bradner (Harvard Medical School)

Submission Deadline: 16th June 2014

Submissions are now open for a high-profile themed issue on Epigenetics. The scope of the issue covers all areas of epigenetics within medicinal chemistry.

New research in MedChemComm is published as Concise Articles: flexible articles that have no strict page limits or formatting requirements. Manuscripts can be submitted in any reasonable format using our submission system. Template is not required. Please indicate that it is for the Epigenetics themed issue in the comments to the editor field. The level of quality of this issue will be high, and all manuscripts will undergo the journal’s normal peer review process.

The deadline for submissions to the themed issue is 16th June 2014, although submissions before this date are of course welcomed.

If you would like to contribute to this issue please contact the Editorial Office.

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A Focus On Computer-Aided Drug Discovery

A recent workshop on the role of computer aided drug discovery was jointly held by the Royal Society of Chemistry and the Biochemical Society with the aim of aiding collaborations between biological scientists and computational chemists.

Following this workshop we have brought together a collection of articles and books that highlight recent research on computer-aided drug discovery and related areas. Below is a slection from across the Royal Society of Chemistry and you can also find a collection of articles from the Biochemical Society HERE…

All of the Communications, Papers and Reviews below are free to access until 7 February 2014.

(PDFs of the front matter, table of contents and first chapter are free to view.)

Drug Design Strategies: Quantitative ApproachesPhysico-Chemical and Computational Approaches to Drug Discovery
Editors: Javier Luque, Xavier Barril

Drug Design Strategies
Editors: David J Livingstone, Andrew M Davis

Innovations in Biomolecular Modeling and Simulations: Volume 2:

Chapter 11 – Structure-based Design Technology CONTOUR and its Application to Drug Discovery
Zhijie Liu, Peter Lindblom, David A. Claremon and Suresh B. Singh

Chapter 12 – Molecular Simulation in Computer-aided Drug Design: Algorithms and Applications
Robert V. Swift and Rommie E. Amaro

Chapter 13– Computer-aided Drug Discovery: Two Antiviral Drugs for HIV/AIDS
J. Andrew McCammon

G Protein-Coupled Receptors: From Structure to Function:

Chapter 18 – Structure-based Virtual Screening for Ligands of G Protein-coupled Receptors
Stefano Costanzi


Informatic strategies for the discovery of polyketides and nonribosomal peptides
Chad Johnston, Ashraf Ibrahim and Nathan Magarvey
Med. Chem. Commun., 2012, DOI: 10.1039/C2MD20120H, Review Article

Molecular docking for virtual screening of natural product databases
Dik-Lung Ma, Daniel Shiu-Hin Chan and Chung-Hang Leung
Chem. Sci., 2011, DOI: 10.1039/C1SC00152C, Minireview

Approaches to discover non-ATP site kinase inhibitors
Lori Krim Gavrin and Eddine Saiah
Med. Chem. Commun., 2013, DOI: 10.1039/C2MD20180A, Review Article

Drug repositioning by structure-based virtual screening
Dik-Lung Ma, Daniel Shiu-Hin Chan and Chung-Hang Leung
Chem. Soc. Rev., 2013, DOI: 10.1039/C2CS35357A, Review Article

Selective inhibition of the unfolded protein response: targeting catalytic sites for Schiff base modification
Susana M. Tomasio, Heather P. Harding, David Ron, Benedict C. S. Cross and Peter J. Bond
Mol. BioSyst., 2013, DOI: 10.1039/C3MB70234K, Review Article

Network-based drug repositioning
Zikai Wu, Yong Wang and Luonan Chen
Mol. BioSyst., 2013, DOI: 10.1039/C3MB25382A, Review Article

Communications and Papers

Virtual screening and experimental validation reveal novel small-molecule inhibitors of 14-3-3 protein–protein interactions
Philipp Thiel, Lars Röglin, Nicole Meissner, Sven Hennig, Oliver Kohlbacher and Christian Ottmann
Chem. Commun., 2013, DOI: 10.1039/C3CC44612C, Communication

Plugging the explicit σ-holes in molecular docking
Michal Kolář, Pavel Hobza and Agnieszka K. Bronowska
Chem. Commun., 2013, DOI: 10.1039/C2CC37584B, Communication

Fragments to link. A multiple docking strategy for second site binders
Márton Vass and György M. Keserű
Med. Chem. Commun., 2013, DOI: 10.1039/C2MD20267K, Concise Article

A rapid identification of hit molecules for target proteins via physico-chemical descriptors
Goutam Mukherjee and B. Jayaram
Phys. Chem. Chem. Phys., 2013, DOI: 10.1039/C3CP44697B, Paper

Discovery of novel inhibitors for human farnesyltransferase (hFTase) via structure-based virtual screening
Xiaojuan Yu, Xue Zhao, Lili Zhu, Chuanxin Zou, Xiaofeng Liu, Zhenjiang Zhao, Jin Huang and Honglin Li
Med. Chem. Commun., 2013,DOI: 10.1039/C3MD00058C, Concise Article

Prediction of chemical–protein interactions: multitarget-QSAR versus computational chemogenomic methods
Feixiong Cheng, Yadi Zhou, Jie Li, Weihua Li, Guixia Liu and Yun Tang
Mol. BioSyst., 2012, DOI: 10.1039/C2MB25110H, Paper

Identification of novel inhibitors of p53–MDM2 interaction facilitated by pharmacophore-based virtual screening combining molecular docking strategy
Weisi Wang, Xiaolei Zhu, Xueqin Hong, Lin Zheng, Hong Zhu and Yongzhou Hu
Med. Chem. Commun., 2013, DOI: 10.1039/C2MD20208E, Concise Article

Predicting cancer drug mechanisms of action using molecular network signatures
Justin R. Pritchard, Peter M. Bruno, Michael T. Hemann and Douglas A. Lauffenburger
Mol. BioSyst., 2013, DOI: 10.1039/C2MB25459J, Paper

Prospective use of molecular field points in ligand-based virtual screening: efficient identification of new reversible Cdc25 inhibitors
James C. Collins, Alan Armstrong, Kathryn L. Chapman, Hayley C. Cordingley, Albert A. Jaxa-Chamiec, Katie E. Judd, David J. Mann, Katherine A. Scott, Catherine J. Tralau-Stewart and Caroline M. R. Low
Med. Chem. Commun., 2013, DOI: 10.1039/C3MD00047H, Concise Article

Discovery of Rho-kinase inhibitors by docking-based virtual screening
Mingyun Shen, Huidong Yu, Youyong Li, Pixu Li, Peichen Pan, Shunye Zhou, Liling Zhang, Shang Li, Simon Ming-Yuen Lee and Tingjun Hou
Mol. BioSyst., 2013, DOI: 10.1039/C3MB00016H, Paper

Prediction of adverse drug reactions by a network based external link prediction method
Jiao Lin, Qifan Kuang, Yizhou Li, Yongqing Zhang, Jing Sun, Zhanling Ding and Menglong Li
Anal. Methods, 2013, DOI: 10.1039/C3AY41290C, Paper

Targeting the inactive conformation of protein kinases: computational screening based on ligand conformation
Pascal Bonnet, Daniel Mucs and Richard A. Bryce
Med. Chem. Commun., 2012, DOI: 10.1039/C1MD00256B, Concise Article

Structure-oriented bioinformatic approach exploring histidine-rich clusters in proteins
Shujian Cun, Yau-Tsz Lai, Yuen-Yan Chang and Hongzhe Sun
Metallomics, 2013, DOI: 10.1039/C3MT00026E, Concise Article

Rational design of small modified peptides as ACE inhibitors
Daniel G. Silva, Matheus P. Freitas, Elaine F. F. da Cunha, Teodorico C. Ramalho and Cleiton A. Nunes
Med. Chem. Commun., 2012, DOI: 10.1039/C2MD20214J, Concise Article

Development of a novel class of B-RafV600E-selective inhibitors through virtual screening and hierarchical hit optimization
Xiangqian Kong, Jie Qin, Zeng Li, Adina Vultur, Linjiang Tong, Enguang Feng, Geena Rajan, Shien Liu, Junyan Lu, Zhongjie Liang, Mingyue Zheng, Weiliang Zhu, Hualiang Jiang, Meenhard Herlyn, Hong Liu, Ronen Marmorstein and Cheng Luo
Org. Biomol. Chem., 2012, DOI: 10.1039/C2OB26081F, Paper

Computational design of a thermostable mutant of cocaine esterase via molecular dynamics simulations
Xiaoqin Huang, Daquan Gao and Chang-Guo Zhan
Org. Biomol. Chem., 2011, DOI: 10.1039/C0OB00972E, Paper

Structure determinants of indolin-2-on-3-spirothiazolidinones as MptpB inhibitors: An in silico study
Yinfeng Yang, Jinghui Wang, Yan Li, Wei Xiao, Zhenzhong Wang, Jingxiao Zhang, Weimin Gao, Shuwei Zhang and Ling Yang
Soft Matter, 2013, DOI: 10.1039/C3SM51995C, Paper

Synthesis of novel PPARα/γ dual agonists as potential drugs for the treatment of the metabolic syndrome and diabetes type II designed using a new de novo design program PROTOBUILD
Yushma Bhurruth-Alcor, Therese Røst, Michael R. Jorgensen, Christos Kontogiorgis, Jon Skorve, Robert G. Cooper, Joseph M. Sheridan, William D. O. Hamilton, Jonathan R. Heal, Rolf K. Berge and Andrew D. Miller
Org. Biomol. Chem., 2011, DOI: 10.1039/C0OB00146E, Paper

Anticancer loading and controlled release of novel water-compatible magnetic nanomaterials as drug delivery agents, coupled to a computational modeling approach
Pierre Dramou, Pengli Zuo, Hua He, Lien Ai Pham-Huy, Wenyue Zou, Deli Xiao, Chuong Pham-Huy and Theophilus Ndorbor
J. Mater. Chem. B, 2013, DOI: 10.1039/C3TB20502A, Paper

An NMR crystallography DFT-D approach to analyse the role of intermolecular hydrogen bonding and π–π interactions in driving cocrystallisation of indomethacin and nicotinamide
Dmytro V. Dudenko, Jonathan R. Yates, Kenneth D. M. Harris and Steven P. Brown
CrystEngComm, 2013, DOI: 10.1039/C3CE41240G, Paper

Modelling the possible bioactivity of ellagitannin-derived metabolites. In silico tools to evaluate their potential xenoestrogenic behavior
Luca Dellafiora, Pedro Mena, Pietro Cozzini, Furio Brighenti and Daniele Del Rio
Food Funct., 2013,4, DOI: 10.1039/C3FO60117J, Paper

Towards ab initio screening of co-crystal formation through lattice energy calculations and crystal structure prediction of nicotinamide, isonicotinamide, picolinamide and paracetamol multi-component crystals
H. C. Stephen Chan, John Kendrick, Marcus A. Neumann and Frank J. J. Leusen
CrystEngComm, 2013, DOI: 10.1039/C3CE40107C, Paper

You may also be interested in the upcoming Faraday Discussion on Molecular Simulations and Visualization in 2014 – Find out more here…

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