Seminars

2019

20 Sept	Peng Liu U. of Pittsburgh	Computational Exploration of Regioselectivity in Transition Metal-Catalyzed Functionalization of C−H, C−C Bonds and Olefins
4-7 Sept	Conference in Stockholm Wenner-Gren Foundations	Mechanistic Homogeneous Catalysis - A Meeting between Theory and Experiment
4 Sept	Luigi Vaccaro (Perugia) Stefano Santoro (Perugia) Genping Huang (Tianjin) Wenguang Wang (Shandong) Shilu Chen(Beijing) Rongzhen Liao (Wuhan)	Mini-symposium at SU
4 Sept	Francesca Novara Wiley	Current Challenges in Chemistry Publishing
2 Sept	Alexey Onufriev Virginia Tech	Classical water models in atomistic simulations: Why they work and why they don't
13 May	Stephen Hashmi Heidelberg University	Homogeneous Gold Catalysis: Expectation and Surprises
22 Mar	*Ivan Rivalta* University of Bologna	Computational Studies of Light-Induced Processes: From Chemistry to Spectroscopy
5 Feb	Geir Isaksen UiT The Arctic University of Norway	Computational Understanding of Biocatalytic Evolution to Extreme Environments

2018

28-29 Sept	*Conference in Stockholm*	The Future of Enzyme Modeling
27 Sept	Shilu Chen Beijing Institute of Technology	How do enzymes regulate the reactions by solvation effects: recent examples
27 Sept	Rongzhen Liao Huazhong University of Science and Technology	QM and QM/MM Studies of Enzymatic Reactions: Mechanism and Selectivity
9 Feb	Wolfgang Kroutil University of Graz	Exploiting Biocatalytic Reactions and Concepts for Organic Synthesis
8 Feb	Etienne Derat Sorbonne University	Computational Investigations of Metalated Cyclodextrins: Mimicking Enzymes' Active Site with Sugars

2017

21 Nov	*Lucie Delemotte* SciLifeLab - KTH	Computational Investigations of the Selective Promiscuity of Calmodulin
21 Aug	*Norman Metanis* The Hebrew University of Jerusalem	Selenocysteine chemistry and total chemical protein synthesis applied for accessing human selenoproteins
15-16 June	*Conference in Stockholm*	4th Challenges in Computational Homogeneous Catalysis
14 June	*Symposium on Biomolecular Modeling*	Stockholm University
13 June	*Oriana Brea* Universidad Autonoma de Madrid	Modulating the strength of chemical bonding through Be non-covalent interactions
13 June	*Stefano Santoro* University of Perugia	Catalytic Approaches Toward Sustainable Organic Synthesis
24 May	Michael McLeish Indiana University-Purdue University Indianapolis	Exchanging substrate specificity in ThDP-dependent enzymes: a long and winding road
23 May	Lubomir Rulisek Czech Academy of Sciences	Striving for Quantitative Accuracy in Computations of Thermodynamic, Kinetic, and Spectroscopic Properties of Bioinorganic Systems
21 Mar	Marcin Kalek Warsaw University	Phosphine-catalyzed enantioselective stereoconvergent reactions. Development of new processes, mechanistic investigations, and studies of non-linear effects

2016

11 Oct	Frank Raushel Texas A&M	Deciphering the Substrate Specificity of Enzymes of Unknown Function
15 Sept	Claudio Greco University of Milano-Bicocca	Insights into the influence of protein surrounding on active site structure and reactivity of metalloenzymes
14 Sept	*Luigi Vaccaro* University of Perugia	Green Shades in Organic Synthesis
21 June	*Matteo Cavalleri* John Wiley& Sons	A view (and a career) from the other side of scientific publishing
16 June	*Kurt Faber* University of Graz	Biocatalytic Carboxylation of Aromatics: Diverging Reactivities Through Different Enzyme Mechanisms
30 May	*Pietro Vidossich* Universitat Autonoma de Barcelona	First Principles Molecular Dynamics Studies of Organometallic Complexes

2015

11 Dec	*Edina Rosta* King's College London	Modeling of Enzyme Catalysis and Kinase Activation
28 Sept	*Eric Clot* Université Montpellier 2	Ruthenium-Borane Interaction from a Computational Perspective
3-4 Sept	*Conference in Stockholm*	3rd Challenges in Computational Homogeneous Catalysis
2 Sept	*Mini-symposium on enzyme modeling*	Vicente Moliner: Computer-aided design of new biocatalysts Rongzhen Liao: QM and QM/MM Studies of Enzymatic Reactions: Mechanisms and Selectivities Shilu Chen: Recent works in quantum chemical modelling of enzymatic reactions
1 June	*Rajeev Prabhakar* University of Miami	Computational Modeling of Reaction Mechanisms, Protein-Protein Interactions and Biomaterials

2014

11 Dec	Jeremy Harvey KU Leuven	Reaction mechanisms in solution: from simple atom abstraction to hydroformylation catalysis
30-31 Oct	*Conference at Stockholm University*	CRC-SU Joint International Symposium: "Interplay between Theory and Experiments: New Trends in Catalysis"
16 Oct	Jan Jensen University of Copenhagen	Quantum Biochemistry
6 Oct	Frank Raushel Texas A&M	Finding Homes for Orphan Enzymes: The C-P Lyase Complex of Escherichia coli and Aerobic Methane Production
21 May	Edward Solomon Stanford University	Geometric and electronic structural contributions to Fe/O2 reactivity
3 April	*Valery Fokin* The Scripps Research Institute	Catalysis and Complexity: From Fleeting Interactions to Emergent Function

2013

14 Oct	*Shigeyoshi Sakaki* Kyoto University	Sigma-Bond Activation and Catalytic Reactions by Transition Metal Complexes: Theoretical Understanding and Prediction
13-14 June	*Conference in Stockholm*	2nd Challenges in Computational Homogeneous Catalysis
12 June	*Cristiana Di Valentin* University of Milano-Bicocca	Photoinduced Processes in the Bulk and at the Surface of TiO₂
12 June	Vicente Moliner Universitat Jaume I	Unraveling the Role of Protein Dynamics from QM/MM Simulations
10 June	*Ivan Rivalta* University of Bologna	Molecular Dynamics and Community Network Analysis of Allosteric Signals in Enzymes

2012

1 Nov	*Mathieu Linares* Linköping University	(Supra)molecular chirality: insights from modeling
14 Sept	*Luca Bernardi* University of Bologna	Organocatalysis with weak interactions: from transition state stabilization to phase-transfer catalysis
17-20 June	*Conference in Stockholm*	Challenges in Biomolecular Modeling - From QM to Coarse-Graining
31 May	*Mats Linder* Royal Institute of Technology	Computational Diels-Alderase Design
3 May	*Johannes Messinger* Umeå University	Towards a molecular understanding of photosynthetic water oxidation
19 Apr	Sara Linse Lund University	Mechanistic insights into amyloid formation and the role of inhibitors
15 Mar	*Cristina Butchosa* University of Girona	Computational Modeling of Charge Transfer in Nucleobase-Aromatic Amino Acid Complexes
6 Mar	*Michael Malkoch* Royal Institute of Technology	Click Chemistry - A Robust Family of Reactions for the Construction of Dendritic Polymers

2011

15 Dec	*Pär Nordlund* Karolinska Institutet	Systems structural Biology of Pathways in cancer and inflammation
9 Dec	*Elisa Fadda* National University of Ireland, Galway	Not all waters are created equal: Using computational techniques to understand the role of highly conserved water molecules in carbohydrate-binding proteins
29 Nov	*Ebbe Nordlander* Lund University	Synthesis and reactivity studies of biomimetic metallocomplexes
17 Nov	*Johan Åqvist* Uppsala University	Computer simulations as a tool to understand fundamental biochemical processes
3 Nov	*Henrik Ottosson* Uppsala University	Design and Synthesis of sigma/pi-Conjugated Organosilicon Compounds for Molecular Electronics
18 Oct	*Abhik Ghosh* University of Tromso	From Corroles to Chiral Materials
28 Sept	*Mikael Widersten* Uppsala University	Enzymology and directed evolution
14 Sept	*Eduardo Oliveira* University of Porto	The mechanism of formation of the internal aldimine in Ornithine Decarboxylase
25-26 Aug	*Conference at Stockholm University*	Challenges in Computational Homogeneous Catalysis
23 Aug	Pedro Fernandes University of Porto	Critical Discussion of Modern Methods for Computational Enzymology