default search action
Google
Google Scholar
Semantic Scholar
Internet Archive Scholar
CiteSeerX
ORCIDJournal of Chemical Information and Modeling, Volume 56
Volume 56, Number 1, January 2016
- Wolfgang Guba, Agnes Meyder
, Matthias Rarey, Jérôme Hert:
Torsion Library Reloaded: A New Version of Expert-Derived SMARTS Rules for Assessing Conformations of Small Molecules. 1-5
- Gilles Marcou, Dragos Horvath, Alexandre Varnek:
Kernel Target Alignment Parameter: A New Modelability Measure for Regression Tasks. 6-11
- Tobias Lang, Florian Flachsenberg, Ulrike von Luxburg, Matthias Rarey:
Feasibility of Active Machine Learning for Multiclass Compound Classification. 12-20
- Zunnan Huang, Chung F. Wong:
Inexpensive Method for Selecting Receptor Structures for Virtual Screening. 21-34 - Zuojun Guo, Atli Thorarensen, Jianwei Che, Li Xing:
Target the More Druggable Protein States in a Highly Dynamic Protein-Protein Interaction System. 35-45 - Bernhard Knapp, Charlotte M. Deane:
T-Cell Receptor Binding Affects the Dynamics of the Peptide/MHC-I Complex. 46-53 - Flavio Ballante, Garland R. Marshall:
An Automated Strategy for Binding-Pose Selection and Docking Assessment in Structure-Based Drug Design. 54-72 - Xinya Han, Xiuyun Zhu, Shuaihua Zhu, Lin Wei, Zongqin Hong, Li Guo, Haifeng Chen, Bo Chi, Yan Liu, Lingling Feng, Yanliang Ren, Jian Wan:
A Rational Design, Synthesis, Biological Evaluation and Structure-Activity Relationship Study of Novel Inhibitors against Cyanobacterial Fructose-1, 6-bisphosphate Aldolase. 73-81
- Muhammad Yusuf, Nornisah Mohamed, Suriyati Mohamad, Dusanka Janezic, K. V. Damodaran, Habibah A. Wahab:
H274Y's Effect on Oseltamivir Resistance: What Happens Before the Drug Enters the Binding Site. 82-100 - Tauanne D. Amarante, Gerald Weber:
Evaluating Hydrogen Bonds and Base Stacking of Single, Tandem and Terminal GU Mismatches in RNA with a Mesoscopic Model. 101-109 - Nadine Homeyer, Harris Ioannidis, Felix Kolarov, Günter Gauglitz, Christos Zikos, Antonios Kolocouris, Holger Gohlke:
Interpreting Thermodynamic Profiles of Aminoadamantane Compounds Inhibiting the M2 Proton Channel of Influenza A by Free Energy Calculations. 110-126 - Evelyne Deplazes, Josephine Davies, Alexandre M. J. J. Bonvin, Glenn F. King, Alan E. Mark:
Combination of Ambiguous and Unambiguous Data in the Restraint-driven Docking of Flexible Peptides with HADDOCK: The Binding of the Spider Toxin PcTx1 to the Acid Sensing Ion Channel (ASIC) 1a. 127-138 - Arghya Barman, Crystal Smitherman, Michael Souffrant, Giovanni Gadda, Donald Hamelberg:
Conserved Hydration Sites in Pin1 Reveal a Distinctive Water Recognition Motif in Proteins. 139-147 - Norbert Jeszenoi, Mónika Bálint, István Horváth, David van der Spoel, Csaba Hetényi:
Exploration of Interfacial Hydration Networks of Target-Ligand Complexes. 148-158 - Alexander Heifetz, Ewa I. Chudyk, Laura Gleave, Matteo Aldeghi, Vadim Cherezov, Dmitri G. Fedorov, Philip C. Biggin, Michael J. Bodkin:
The Fragment Molecular Orbital Method Reveals New Insight into the Chemical Nature of GPCR-Ligand Interactions. 159-172
- Venkat Koushik Pulla, Dinavahi Saketh Sriram, Srikant Viswanadha, Dharmarajan Sriram, Perumal Yogeeswari:
Energy-Based Pharmacophore and Three-Dimensional Quantitative Structure-Activity Relationship (3D-QSAR) Modeling Combined with Virtual Screening To Identify Novel Small-Molecule Inhibitors of Silent Mating-Type Information Regulation 2 Homologue 1 (SIRT1). 173-187 - Alexander Sebastian Hauser, Björn Windshügel:
LEADS-PEP: A Benchmark Data Set for Assessment of Peptide Docking Performance. 188-200 - Caitlin E. Scott, Kwang H. Ahn, Steven T. Graf, William A. Goddard III, Debra A. Kendall, Ravinder Abrol:
Computational Prediction and Biochemical Analyses of New Inverse Agonists for the CB1 Receptor. 201-212 - Patric Schyman, Ruifeng Liu, Anders Wallqvist:
General Purpose 2D and 3D Similarity Approach to Identify hERG Blockers. 213-222 - Michael Betz, Tobias Wulsdorf, Stefan G. Krimmer, Gerhard Klebe:
Impact of Surface Water Layers on Protein-Ligand Binding: How Well Are Experimental Data Reproduced by Molecular Dynamics Simulations in a Thermolysin Test Case? 223-233 - Dávid Bajusz, György G. Ferenczy, György M. Keserü:
Discovery of Subtype Selective Janus Kinase (JAK) Inhibitors by Structure-Based Virtual Screening. 234-247
- Stefan Bietz, Matthias Rarey:
SIENA: Efficient Compilation of Selective Protein Binding Site Ensembles. 248-259
- Alain Dequidt, Julien Devémy, Agílio A. H. Pádua:
Thermalized Drude Oscillators with the LAMMPS Molecular Dynamics Simulator. 260-268
Volume 56, Number 2, February 2016
- Toshio Fujita, David A. Winkler:
Understanding the Roles of the "Two QSARs". 269-274
- Alex M. Clark, Krishna Dole, Sean Ekins:
Open Source Bayesian Models. 3. Composite Models for Prediction of Binned Responses. 275-285 - Tomoyuki Miyao, Hiromasa Kaneko, Kimito Funatsu:
Inverse QSPR/QSAR Analysis for Chemical Structure Generation (from y to x). 286-299 - Swarit Jasial, Ye Hu, Jürgen Bajorath:
Assessing the Growth of Bioactive Compounds and Scaffolds over Time: Implications for Lead Discovery and Scaffold Hopping. 300-307
- Trayder Thomas, Yu Fang, Elizabeth Yuriev, David K. Chalmers:
Ligand Binding Pathways of Clozapine and Haloperidol in the Dopamine D2 and D3 Receptors. 308-321 - Jérôme Graton, Jean-Yves Le Questel, Peter Maxwell, Paul L. A. Popelier:
Hydrogen-Bond Accepting Properties of New Heteroaromatic Ring Chemical Motifs: A Theoretical Study. 322-334 - Andrea Volkamer, Sameh Eid, Samo Turk, Friedrich Rippmann, Simone Fulle:
Identification and Visualization of Kinase-Specific Subpockets. 335-346 - Takashi Kamachi, Kazunari Yoshizawa:
Low-Mode Conformational Search Method with Semiempirical Quantum Mechanical Calculations: Application to Enantioselective Organocatalysis. 347-353
- Joonhyeok Choi, Kwang-Eun Choi, Sung Jean Park, Sun Yeou Kim, Jun-Goo Jee:
Ensemble-Based Virtual Screening Led to the Discovery of New Classes of Potent Tyrosinase Inhibitors. 354-367 - Aaron T. Frank:
Can Holo NMR Chemical Shifts be Directly Used to Resolve RNA-Ligand Poses? 368-376 - Drew Gunio, John Froehlig, Katerina Pappas, Uneeke Ferguson, Herschel Wade:
Solution-Binding and Molecular Docking Approaches Combine to Provide an Expanded View of Multidrug Recognition in the MDR Gene Regulator BmrR. 377-389
- Kazi Yasin Helal, Mateusz Maciejewski, Elisabet Gregori-Puigjané, Meir Glick, Anne Mai Wassermann:
Public Domain HTS Fingerprints: Design and Evaluation of Compound Bioactivity Profiles from PubChem's Bioassay Repository. 390-398 - David K. Johnson, John Karanicolas:
Ultra-High-Throughput Structure-Based Virtual Screening for Small-Molecule Inhibitors of Protein-Protein Interactions. 399-411 - Ádám A. Kelemen, Robert Kiss, György G. Ferenczy, László Kovács, Beáta Flachner, Zsolt Lorincz, György M. Keserü:
Structure-Based Consensus Scoring Scheme for Selecting Class A Aminergic GPCR Fragments. 412-422
- Bian Li, Jeffrey L. Mendenhall, Elizabeth Dong Nguyen, Brian E. Weiner, Axel W. Fischer, Jens Meiler:
Accurate Prediction of Contact Numbers for Multi-Spanning Helical Membrane Proteins. 423-434
- Yan Li, Zhixiong Zhao, Zhihai Liu, Minyi Su, Renxiao Wang:
AutoT&T v.2: An Efficient and Versatile Tool for Lead Structure Generation and Optimization. 435-453
Volume 56, Number 3, March 2016
- Chris A. Kieslich, James B. Smadbeck, George A. Khoury, Christodoulos A. Floudas:
conSSert: Consensus SVM Model for Accurate Prediction of Ordered Secondary Structure. 455-461
- Thomas Böttcher:
An Additive Definition of Molecular Complexity. 462-470
- Cate Anstöter, Beth A. Caine, Paul L. A. Popelier:
The AIBLHiCoS Method: Predicting Aqueous pKa Values from Gas-Phase Equilibrium Bond Lengths. 471-483 - Teresa Kaserer, Riccardo Rigo, Philipp Schuster, Stefano Alcaro, Claudia Sissi, Daniela Schuster:
Optimized Virtual Screening Workflow for the Identification of Novel G-Quadruplex Ligands. 484-500 - Jabed H. Tomal, William J. Welch, Ruben H. Zamar:
Exploiting Multiple Descriptor Sets in QSAR Studies. 501-509
- Yuki Moriya, Takuji Yamada, Shujiro Okuda, Zenichi Nakagawa, Masaaki Kotera, Toshiaki Tokimatsu, Minoru Kanehisa, Susumu Goto:
Identification of Enzyme Genes Using Chemical Structure Alignments of Substrate-Product Pairs. 510-516 - Xuegang Fu, Gang Zhang, Ran Liu, Jing Wei, Daisy Zhang-Negrerie, Xiaodong Jian, Qingzhi Gao:
Mechanistic Study of Human Glucose Transport Mediated by GLUT1. 517-526 - Shijie Chen, Linjuan Li, Yantao Chen, Junchi Hu, Jingqiu Liu, Yu-Chih Liu, Rongfeng Liu, Yuanyuan Zhang, Fanwang Meng, Kongkai Zhu, Junyan Lu, Mingyue Zheng, Kaixian Chen, Jin Zhang, Hualiang Jiang, Zhiyi Yao, Cheng Luo:
Identification of Novel Disruptor of Telomeric Silencing 1-like (DOT1L) Inhibitors through Structure-Based Virtual Screening and Biological Assays. 527-534
- Karan Kapoor, Nicole McGill, Cynthia B. Peterson, Harold V. Meyers, Michael N. Blackburn, Jérôme Baudry:
Discovery of Novel Nonactive Site Inhibitors of the Prothrombinase Enzyme Complex. 535-547 - Elumalai Pavadai, Farah El Mazouni, Sergio Wittlin, Carmen de Kock, Margaret A. Phillips, Kelly Chibale:
Identification of New Human Malaria Parasite Plasmodium falciparum Dihydroorotate Dehydrogenase Inhibitors by Pharmacophore and Structure-Based Virtual Screening. 548-562 - Damian Bartuzi, Agnieszka A. Kaczor, Dariusz Matosiuk:
Interplay between Two Allosteric Sites and Their Influence on Agonist Binding in Human μ Opioid Receptor. 563-570 - Renato M. Ribeiro-Viana, Anna P. Butera, Eliziane S. Santos, César A. Tischer, Rosemeire B. Alves, Rossimiriam Pereira de Freitas, Luciana Guimaraes, Fernando de Pilla Varotti, Gustavo H. R. Viana, Clebio S. Nascimento Jr.:
Revealing the Binding Process of New 3-Alkylpyridine Marine Alkaloid Analogue Antimalarials and the Heme Group: An Experimental and Theoretical Investigation. 571-579 - Andrew Anighoro, Jürgen Bajorath:
Three-Dimensional Similarity in Molecular Docking: Prioritizing Ligand Poses on the Basis of Experimental Binding Modes. 580-587
- Alejandro Speck Planche, Valeria V. Kleandrova, Juan M. Ruso, M. N. D. S. Cordeiro:
First Multitarget Chemo-Bioinformatic Model To Enable the Discovery of Antibacterial Peptides against Multiple Gram-Positive Pathogens. 588-598
Volume 56, Number 4, April 2016
- Pengfei Li, Kenneth M. Merz Jr.:
MCPB.py: A Python Based Metal Center Parameter Builder. 599-604
- Brian B. Masek, David S. Baker, Roman J. Dorfman, Karen DuBrucq, Victoria C. Francis, Stephan Nagy, Bree L. Richey, Farhad Soltanshahi:
Multistep Reaction Based De Novo Drug Design: Generating Synthetically Feasible Design Ideas. 605-620 - Durmus U. Karatay, Jie Zhang, Jeffrey S. Harrison, David S. Ginger:
Classifying Force Spectroscopy of DNA Pulling Measurements Using Supervised and Unsupervised Machine Learning Methods. 621-629
- Dorota Latek, Marek Bajda, Slawomir Filipek:
A Hybrid Approach to Structure and Function Modeling of G Protein-Coupled Receptors. 630-641 - Dahlia R. Weiss, Andrea Bortolato, Benjamin G. Tehan, Jonathan S. Mason:
GPCR-Bench: A Benchmarking Set and Practitioners' Guide for G Protein-Coupled Receptor Docking. 642-651 - Jason C. Cole, Colin R. Groom, Oliver Korb, Patrick McCabe, Gregory P. Shields:
Knowledge-Based Optimization of Molecular Geometries Using Crystal Structures. 652-661 - Gloria Mazzone, Annia Galano, Juan Raúl Alvarez-Idaboy, Nino Russo:
Coumarin-Chalcone Hybrids as Peroxyl Radical Scavengers: Kinetics and Mechanisms. 662-670
- Bhumika Arora, Thomas Coudrat, Denise Wootten, Arthur Christopoulos, Santosh B. Noronha, Patrick M. Sexton:
Prediction of Loops in G Protein-Coupled Receptor Homology Models: Effect of Imprecise Surroundings and Constraints. 671-686 - Alberto Cuzzolin, Mattia Sturlese, Giuseppe Deganutti, Veronica Salmaso, Davide Sabbadin, Antonella Ciancetta, Stefano Moro:
Deciphering the Complexity of Ligand-Protein Recognition Pathways Using Supervised Molecular Dynamics (SuMD) Simulations. 687-705 - Nadiya Dragneva, Oleg Rubel, Wely B. Floriano:
Molecular Dynamics of Fibrinogen Adsorption onto Graphene, but Not onto Poly(ethylene glycol) Surface, Increases Exposure of Recognition Sites That Trigger Immune Response. 706-720 - Christopher T. Lee, Jeffrey Comer, Conner Herndon, Nelson Leung, Anna Pavlova, Robert V. Swift, Chris Tung, Christopher N. Rowley, Rommie E. Amaro, Christophe Chipot, Yi Wang, James C. Gumbart:
Simulation-Based Approaches for Determining Membrane Permeability of Small Compounds. 721-733
- Ashini Bolia, S. Banu Ozkan:
Adaptive BP-Dock: An Induced Fit Docking Approach for Full Receptor Flexibility. 734-746 - Birgit Waltenberger, Ulrike Garscha, Veronika Temml, Josephine Liers, Oliver Werz, Daniela Schuster, Hermann Stuppner:
Discovery of Potent Soluble Epoxide Hydrolase (sEH) Inhibitors by Pharmacophore-Based Virtual Screening. 747-762 - Ning-Ning Wang, Jie Dong, Yin-Hua Deng, Min-Feng Zhu, Ming Wen, Zhiqiang Yao, Aiping Lu, Jian-Bing Wang, Dong-Sheng Cao:
ADME Properties Evaluation in Drug Discovery: Prediction of Caco-2 Cell Permeability Using a Combination of NSGA-II and Boosting. 763-773 - Christoph Grebner, Jessica Iegre, Johan Ulander, Karl Edman, Anders Hogner, Christian Tyrchan:
Binding Mode and Induced Fit Predictions for Prospective Computational Drug Design. 774-787 - Zhaomin Liu, Joshua Pottel, Moeed Shahamat, Anna Tomberg, Paul Labute, Nicolas Moitessier:
Elucidating Hyperconjugation from Electronegativity to Predict Drug Conformational Energy in a High Throughput Manner. 788-801 - Saemina Shin, Shinmee Mah, Sungwoo Hong, Hwangseo Park:
Discovery of Low Micromolar Dual Inhibitors for Wild Type and L1196M Mutant of Anaplastic Lymphoma Kinase through Structure-Based Virtual Screening. 802-810
- Suqing Zheng, Qing Tang, Jian He, Shiyu Du, Shaofang Xu, Chaojie Wang, Yong Xu, Fu Lin:
VFFDT: A New Software for Preparing AMBER Force Field Parameters for Metal-Containing Molecular Systems. 811-818
- Jin Zhang, Badamkhatan Tuguldur, David van der Spoel:
Correction to Force Field Benchmark of Organic Liquids. 2. Gibbs Energy of Solvation. 819-820
Volume 56, Number 5, May 2016
- Andreas Barth, Thomas Stengel, Edwin Litterst, Hans Kraut, Henry Matuszczyk, Franz Ailer, Steve Hajkowski:
A Novel Concept for the Search and Retrieval of the Derwent Markush Resource Database. 821-829
- Robert V. Swift, Siti Azma Jusoh, Tavina L. Offutt, Eric S. Li, Rommie E. Amaro:
Knowledge-Based Methods To Train and Optimize Virtual Screening Ensembles. 830-842
- Jyothi Padiadpu, Madhulika Mishra, Eshita Sharma, Uchurappa Mala, Kumar Somasundaram, Nagasuma Chandra:
Probing the Druggability Limits for Enzymes of the NAD Biosynthetic Network in Glioma. 843-853 - Xiao Liu, Jinfeng Liu, Tong Zhu, Lujia Zhang, Xiao He, John Z. H. Zhang:
PBSA_E: A PBSA-Based Free Energy Estimator for Protein-Ligand Binding Affinity. 854-861 - Harris Ioannidis, Antonios Drakopoulos, Christina Tzitzoglaki, Nadine Homeyer, Felix Kolarov, Paraskevi Gkeka, Kathrin Freudenberger, Christos Liolios, Günter Gauglitz, Zoe Cournia, Holger Gohlke, Antonios Kolocouris:
Alchemical Free Energy Calculations and Isothermal Titration Calorimetry Measurements of Aminoadamantanes Bound to the Closed State of Influenza A/M2TM. 862-876 - Fan Zhang, Nanhao Chen, Ruibo Wu:
Molecular Dynamics Simulations Elucidate Conformational Dynamics Responsible for the Cyclization Reaction in TEAS. 877-885
- Daniel Robinson, Thomas Bertrand, Jean-Christophe Carry, Frank Halley, Andreas Karlsson, Magali Mathieu, Hervé Minoux, Marc-Antoine Perrin, Benoit Robert, Laurent Schio, Woody Sherman:
Differential Water Thermodynamics Determine PI3K-Beta/Delta Selectivity for Solvent-Exposed Ligand Modifications. 886-894 - Alina Bora, Sorin I. Avram, Ionel Ciucanu, Marius Raica, Stefana Avram:
Predictive Models for Fast and Effective Profiling of Kinase Inhibitors. 895-905 - Yi An, Analise C. Doney, Rodrigo B. Andrade, Steven E. Wheeler:
Stacking Interactions between 9-Methyladenine and Heterocycles Commonly Found in Pharmaceuticals. 906-914 - Ali Hosseini, Andreu Alibés, Marc Noguera-Julian, Víctor A. Gil, Roger Paredes, Robert Soliva, Modesto Orozco, Victor Guallar:
Computational Prediction of HIV-1 Resistance to Protease Inhibitors. 915-923 - Siegfried S. F. Leung, Daniel J. Sindhikara, Matthew P. Jacobson:
Simple Predictive Models of Passive Membrane Permeability Incorporating Size-Dependent Membrane-Water Partition. 924-929 - Rukmankesh Mehra, Vikrant Singh Rajput, Monika Gupta, Reena Chib, Amit Kumar, Priya Wazir, Inshad Ali Khan, Amit Nargotra:
Benzothiazole Derivative as a Novel Mycobacterium tuberculosis Shikimate Kinase Inhibitor: Identification and Elucidation of Its Allosteric Mode of Inhibition. 930-940
- Cassio Alves, Federico Iacovelli, Mattia Falconi, Francesca Cardamone, Blasco Morozzo della Rocca, Cristiano L. P. de Oliveira, Alessandro Desideri:
A Simple and Fast Semiautomatic Procedure for the Atomistic Modeling of Complex DNA Polyhedra. 941-949
Volume 56, Number 6, June 2016
Editorial
- Heather A. Carlson:
Lessons Learned over Four Benchmark Exercises from the Community Structure-Activity Resource. 951-954
- Hervé Hogues, Traian Sulea, Enrico O. Purisima:
Evaluation of the Wilma-SIE Virtual Screening Method in Community Structure-Activity Resource 2013 and 2014 Blind Challenges. 955-964 - Ashutosh Kumar, Kam Y. J. Zhang:
Application of Shape Similarity in Pose Selection and Virtual Screening in CSARdock2014 Exercise. 965-973 - Philip Prathipati, Kenji Mizuguchi:
Integration of Ligand and Structure Based Approaches for CSAR-2014. 974-987 - Woong-Hee Shin, Gyu Rie Lee, Chaok Seok:
Evaluation of GalaxyDock Based on the Community Structure-Activity Resource 2013 and 2014 Benchmark Studies. 988-995 - Virginie Y. Martiny, François Martz, Edithe Selwa, Bogdan I. Iorga:
Blind Pose Prediction, Scoring, and Affinity Ranking of the CSAR 2014 Dataset. 996-1003 - Matthew P. Baumgartner, Carlos J. Camacho:
Choosing the Optimal Rigid Receptor for Docking and Scoring in the CSAR 2013/2014 Experiment. 1004-1012 - Chengfei Yan, Sam Z. Grinter, Benjamin Ryan Merideth, Zhiwei Ma, Xiaoqin Zou:
Iterative Knowledge-Based Scoring Functions Derived from Rigid and Flexible Decoy Structures: Evaluation with the 2013 and 2014 CSAR Benchmarks. 1013-1021 - Richard D. Smith, Kelly L. Damm-Ganamet, James B. Dunbar Jr., Aqeel Ahmed, Krishnapriya Chinnaswamy, James Delproposto, Ginger Kubish, Christine E. Tinberg, Sagar D. Khare, Jiayi Dou, Lindsey Doyle, Jeanne A. Stuckey, David Baker, Heather A. Carlson:
CSAR Benchmark Exercise 2013: Evaluation of Results from a Combined Computational Protein Design, Docking, and Scoring/Ranking Challenge. 1022-1031 - Regina Politi, Marino Convertino, Konstantin I. Popov, Nikolay V. Dokholyan, Alexander Tropsha:
Docking and Scoring with Target-Specific Pose Classifier Succeeds in Native-Like Pose Identification But Not Binding Affinity Prediction in the CSAR 2014 Benchmark Exercise. 1032-1041
- Praveen Nedumpully-Govindan, Domen B. Jemec, Feng Ding:
CSAR Benchmark of Flexible MedusaDock in Affinity Prediction and Nativelike Binding Pose Selection. 1042-1052 - Sergei Grudinin, Petr Popov, Émilie Neveu, Georgy Cheremovskiy:
Predicting Binding Poses and Affinities in the CSAR 2013-2014 Docking Exercises Using the Knowledge-Based Convex-PL Potential. 1053-1062 - Heather A. Carlson, Richard D. Smith, Kelly L. Damm-Ganamet, Jeanne A. Stuckey, Aqeel Ahmed, Maire A. Convery, Donald O. Somers, Michael Kranz, Patricia A. Elkins, Guanglei Cui, Catherine E. Peishoff, Millard H. Lambert, James B. Dunbar Jr.:
CSAR 2014: A Benchmark Exercise Using Unpublished Data from Pharma. 1063-1077
- Sheng-You Huang, Min Li, Jianxin Wang, Yi Pan:
HybridDock: A Hybrid Protein-Ligand Docking Protocol Integrating Protein- and Ligand-Based Approaches. 1078-1087
- Xiaolei Zhu, Woong-Hee Shin, Hyungrae Kim, Daisuke Kihara:
Combined Approach of Patch-Surfer and PL-PatchSurfer for Protein-Ligand Binding Prediction in CSAR 2013 and 2014. 1088-1099
- Roman R. Kapaev, Philip V. Toukach:
Simulation of 2D NMR Spectra of Carbohydrates Using GODESS Software. 1100-1104 - Kai Sommer, Nils-Ole Friedrich, Stefan Bietz, Matthias Hilbig, Therese Inhester, Matthias Rarey:
UNICON: A Powerful and Easy-to-Use Compound Library Converter. 1105-1111 - Josh Vincent Vermaas, David J. Hardy, John E. Stone, Emad Tajkhorshid, Axel Kohlmeyer:
TopoGromacs: Automated Topology Conversion from CHARMM to GROMACS within VMD. 1112-1116 - Piero Procacci:
Hybrid MPI/OpenMP Implementation of the ORAC Molecular Dynamics Program for Generalized Ensemble and Fast Switching Alchemical Simulations. 1117-1121 - Ramadoss Vijayaraj, François Dehez, Christophe Chipot:
AlaScan: A Graphical User Interface for Alanine Scanning Free-Energy Calculations. 1122-1126
- Paola Gramatica, Alessandro Sangion:
A Historical Excursus on the Statistical Validation Parameters for QSAR Models: A Clarification Concerning Metrics and Terminology. 1127-1131